1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 444020
• 分子式: C24H32N4
• 平均质量: 376.53768
• 单一同位素质量: 376.26269704
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1[nH]c2c(c1C)cccc2C)CCc1ccccn1
• InChI: InChI=1S/C24H32N4/c1-18-8-6-11-22-19(2)23(26-24(18)22)17-28-14-7-10-21(16-28)27(3)15-12-20-9-4-5-13-25-20/h4-6,8-9,11,13,21,26H,7,10,12,14-17H2,1-3H3
• InChIKey: IKKQOKDWGWJDLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC传统名: 1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• 别名: 1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 17.091936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.65767133
• LogD (pH = 7.4): 2.287838
• Log P: 4.269743
• 摩尔折射率: 117.5103 cm^3
• 极化性: 46.68563 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 4.4
• LOG S: -4.36
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6