3-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-N-phenylpropanamide

• ChemBase编号: 572303
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(c[nH]c2c1cccc2)CN1CCC(CCC(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H27N3O/c27-23(25-20-6-2-1-3-7-20)11-10-18-12-14-26(15-13-18)17-19-16-24-22-9-5-4-8-21(19)22/h1-9,16,18,24H,10-15,17H2,(H,25,27)
• InChIKey: BRGTWSHTLWCVDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-N-phenylpropanamide
• IUPAC传统名: 3-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-N-phenylpropanamide
• 别名: 3-[1-(1H-indol-3-ylmethyl)-4-piperidinyl]-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.196547
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.7324599
• LogD (pH = 7.4): 1.8819506
• Log P: 4.1539874
• 摩尔折射率: 111.5225 cm^3
• 极化性: 43.768215 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.14
• LOG S: -5.0
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6