2-(1H-indol-3-yl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)acetamide

• ChemBase编号: 590382
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N(CCc1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)Cc1c[nH]c2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C24H29N3O/c1-26-14-12-21(13-15-26)27(16-11-19-7-3-2-4-8-19)24(28)17-20-18-25-23-10-6-5-9-22(20)23/h2-10,18,21,25H,11-17H2,1H3
• InChIKey: SFOXGOWKTREAAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-(1H-indol-3-yl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)acetamide
• 别名: 2-(1H-indol-3-yl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.057806
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5447922
• LogD (pH = 7.4): 2.3017967
• Log P: 3.390106
• 摩尔折射率: 114.8864 cm^3
• 极化性: 45.62694 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: 3.11
• LOG S: -4.59
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6