{1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-3-ylmethyl)amine

• ChemBase ID: 433351
• Molecular Formular: C29H32N4O
• Molecular Mass: 452.59058
• Monoisotopic Mass: 452.25761166
• SMILES: C(=O)(N1CCC(C(N(Cc2cnccc2)C)Cc2ccccc2)CC1)c1cc2c([nH]cc2)cc1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C29H32N4O/c1-32(21-23-8-5-14-30-20-23)28(18-22-6-3-2-4-7-22)24-12-16-33(17-13-24)29(34)26-9-10-27-25(19-26)11-15-31-27/h2-11,14-15,19-20,24,28,31H,12-13,16-18,21H2,1H3
• InChIKey: DFKLWURAPXSDTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: {1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-3-ylmethyl)amine
• Synonyms: 1-[1-(1H-indol-5-ylcarbonyl)-4-piperidinyl]-N-methyl-2-phenyl-N-(3-pyridinylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.916997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0476434
• LogD (pH = 7.4): 2.3229501
• Log P: 4.437109
• Molar Refractivity: 137.7789 cm^3
• Polarizability: 54.020256 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.74
• LOG S: -5.74
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7