1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(1H-indol-3-yl)propan-1-one

• ChemBase编号: 345755
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CCc1c[nH]c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C24H29N3O/c1-26(17-19-8-3-2-4-9-19)21-10-7-15-27(18-21)24(28)14-13-20-16-25-23-12-6-5-11-22(20)23/h2-6,8-9,11-12,16,21,25H,7,10,13-15,17-18H2,1H3
• InChIKey: WJEHOBVHOIIEKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(1H-indol-3-yl)propan-1-one
• 别名: N-benzyl-1-[3-(1H-indol-3-yl)propanoyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.94872737
• LogD (pH = 7.4): 2.6408708
• Log P: 4.0034165
• 摩尔折射率: 114.5116 cm^3
• 极化性: 45.625736 Å^3
• 极化表面积: 39.34 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: 1
• Log P: 4.0
• LOG S: -4.16
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6