N-[2-(piperidin-1-yl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 472411
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCCN1CCCCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCCN1CCCCC1
• InChI: InChI=1S/C20H29N3O/c1-14-7-8-15(2)20-19(14)17(16(3)22-20)13-18(24)21-9-12-23-10-5-4-6-11-23/h7-8,22H,4-6,9-13H2,1-3H3,(H,21,24)
• InChIKey: CDPJMQVBSHWMQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-yl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(piperidin-1-yl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[2-(1-piperidinyl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.141077
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.38942087
• LogD (pH = 7.4): 2.1485956
• Log P: 3.2219043
• 摩尔折射率: 100.5642 cm^3
• 极化性: 39.440784 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.17
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5