N-[2-(3-methoxyphenyl)-1-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]ethyl]-N,3-dimethylbutanamide

• ChemBase ID: 395106
• Molecular Formular: C29H40N2O3S
• Molecular Mass: 496.7045
• Monoisotopic Mass: 496.27596415
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)CC(C)C)C)Cc3cc(OC)ccc3)CC2)c2c(sc1)CCCC2
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)CC(C)C)C)C1CCN(CC1)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C29H40N2O3S/c1-20(2)16-28(32)30(3)26(18-21-8-7-9-23(17-21)34-4)22-12-14-31(15-13-22)29(33)25-19-35-27-11-6-5-10-24(25)27/h7-9,17,19-20,22,26H,5-6,10-16,18H2,1-4H3
• InChIKey: CKANYLHVKBQLKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methoxyphenyl)-1-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]ethyl]-N,3-dimethylbutanamide
• IUPAC Traditional name: N-[2-(3-methoxyphenyl)-1-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]ethyl]-N,3-dimethylbutanamide
• Synonyms: N-{2-(3-methoxyphenyl)-1-[1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-4-piperidinyl]ethyl}-N,3-dimethylbutanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.698028
• LogD (pH = 7.4): 5.6980286
• Log P: 5.6980286
• Molar Refractivity: 143.2737 cm^3
• Polarizability: 54.826485 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.89
• LOG S: -6.52
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6