3-[1-(1H-indole-6-carbonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase ID: 711224
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C25H29N3O3/c1-17-14-21(31-2)8-9-22(17)27-24(29)10-5-18-4-3-13-28(16-18)25(30)20-7-6-19-11-12-26-23(19)15-20/h6-9,11-12,14-15,18,26H,3-5,10,13,16H2,1-2H3,(H,27,29)
• InChIKey: YEZSFLUFJIBNLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1H-indole-6-carbonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-[1-(1H-indole-6-carbonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• Synonyms: 3-[1-(1H-indol-6-ylcarbonyl)-3-piperidinyl]-N-(4-methoxy-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.720175
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9442866
• LogD (pH = 7.4): 3.9442868
• Log P: 3.9442868
• Molar Refractivity: 123.279 cm^3
• Polarizability: 47.447495 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.01
• LOG S: -6.24
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5