1-[(1,2-dimethyl-1H-indol-3-yl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 577367
• 分子式: C24H32N4
• 平均质量: 376.53768
• 单一同位素质量: 376.26269704
• SMILES: c1(c(n(c2c1cccc2)C)C)CN1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1c(C)n(c2c1cccc2)C)Cc1ccncc1
• InChI: InChI=1S/C24H32N4/c1-4-28(16-20-11-13-25-14-12-20)21-8-7-15-27(17-21)18-23-19(2)26(3)24-10-6-5-9-22(23)24/h5-6,9-14,21H,4,7-8,15-18H2,1-3H3
• InChIKey: FEOLXPKUFXLHKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,2-dimethyl-1H-indol-3-yl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: 1-[(1,2-dimethylindol-3-yl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: 1-[(1,2-dimethyl-1H-indol-3-yl)methyl]-N-ethyl-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.12863384
• LogD (pH = 7.4): 1.3765328
• Log P: 3.7844596
• 摩尔折射率: 118.1682 cm^3
• 极化性: 46.756878 Å^3
• 极化表面积: 24.3 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: 4
• 质子供体: 0
• Log P: 4.67
• LOG S: -3.13
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5