N-methyl-N-{2-phenyl-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl}pyridine-2-carboxamide

• ChemBase ID: 587113
• Molecular Formular: C29H33N3O2S
• Molecular Mass: 487.65622
• Monoisotopic Mass: 487.22934831
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)c3ncccc3)C)Cc3ccccc3)CC2)scc2c1CCCC2
• Canonical SMILES: CN(C(=O)c1ccccn1)C(C1CCN(CC1)C(=O)c1scc2c1CCCC2)Cc1ccccc1
• InChI: InChI=1S/C29H33N3O2S/c1-31(28(33)25-13-7-8-16-30-25)26(19-21-9-3-2-4-10-21)22-14-17-32(18-15-22)29(34)27-24-12-6-5-11-23(24)20-35-27/h2-4,7-10,13,16,20,22,26H,5-6,11-12,14-15,17-19H2,1H3
• InChIKey: RSIMXHCCRIDHGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{2-phenyl-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl}pyridine-2-carboxamide
• IUPAC Traditional name: N-methyl-N-{2-phenyl-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl}pyridine-2-carboxamide
• Synonyms: N-methyl-N-{2-phenyl-1-[1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-4-piperidinyl]ethyl}-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4459133
• LogD (pH = 7.4): 5.4459286
• Log P: 5.4459286
• Molar Refractivity: 141.0216 cm^3
• Polarizability: 53.42873 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.82
• LOG S: -6.62
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6