N-{1-[1-(1H-indole-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylpropanamide

• ChemBase ID: 427341
• Molecular Formular: C27H33N3O2
• Molecular Mass: 431.56982
• Monoisotopic Mass: 431.25727731
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCC(C(N(C(=O)C(C)C)C)Cc2ccccc2)CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1cc2c([nH]1)cccc2)Cc1ccccc1)C)C(C)C
• InChI: InChI=1S/C27H33N3O2/c1-19(2)26(31)29(3)25(17-20-9-5-4-6-10-20)21-13-15-30(16-14-21)27(32)24-18-22-11-7-8-12-23(22)28-24/h4-12,18-19,21,25,28H,13-17H2,1-3H3
• InChIKey: WTUNQBLWONLJHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.330152
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3207254
• LogD (pH = 7.4): 4.3207216
• Log P: 4.320726
• Molar Refractivity: 128.6733 cm^3
• Polarizability: 50.575787 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.4
• LOG S: -5.23
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5