N-{1-[1-(1H-indole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,3-dimethylbutanamide

• ChemBase ID: 337918
• Molecular Formular: C29H37N3O3
• Molecular Mass: 475.62238
• Monoisotopic Mass: 475.28349206
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCC(C(N(C(=O)CC(C)C)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)CC(C)C)C)C1CCN(CC1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C29H37N3O3/c1-20(2)16-28(33)31(3)27(18-21-8-7-10-24(17-21)35-4)22-12-14-32(15-13-22)29(34)26-19-23-9-5-6-11-25(23)30-26/h5-11,17,19-20,22,27,30H,12-16,18H2,1-4H3
• InChIKey: VGWYTHJPOBQVLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(1H-indole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,3-dimethylbutanamide
• IUPAC Traditional name: N-{1-[1-(1H-indole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,3-dimethylbutanamide
• Synonyms: N-[1-[1-(1H-indol-2-ylcarbonyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.330152
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.351656
• LogD (pH = 7.4): 4.3516517
• Log P: 4.3516564
• Molar Refractivity: 139.7116 cm^3
• Polarizability: 54.918236 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.94
• LOG S: -6.09
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 6