N-[4-(4-{[2-(1H-indol-3-yl)ethyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide

• ChemBase编号: 742320
• 分子式: C30H34N4O
• 平均质量: 466.61716
• 单一同位素质量: 466.27326173
• SMILES: [nH]1cc(c2c1cccc2)CCNC1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCCc1c[nH]c2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C30H34N4O/c35-30(15-10-23-6-2-1-3-7-23)33-26-11-13-27(14-12-26)34-20-17-25(18-21-34)31-19-16-24-22-32-29-9-5-4-8-28(24)29/h1-9,11-14,22,25,31-32H,10,15-21H2,(H,33,35)
• InChIKey: PIGGKQIHTBOXQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[2-(1H-indol-3-yl)ethyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide
• IUPAC传统名: N-[4-(4-{[2-(1H-indol-3-yl)ethyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide
• 别名: N-[4-(4-{[2-(1H-indol-3-yl)ethyl]amino}-1-piperidinyl)phenyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.760732
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1170387
• LogD (pH = 7.4): 2.5975885
• Log P: 5.353563
• 摩尔折射率: 145.283 cm^3
• 极化性: 56.285282 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 4.86
• LOG S: -7.38
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 9