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

• ChemBase编号: 412844
• 分子式: C22H28N4
• 平均质量: 348.48452
• 单一同位素质量: 348.23139692
• SMILES: c1(n(c2c(c1)cccc2)C)CN(C1CCN(CC1)C)Cc1cnccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cc2c(n1C)cccc2)Cc1cccnc1
• InChI: InChI=1S/C22H28N4/c1-24-12-9-20(10-13-24)26(16-18-6-5-11-23-15-18)17-21-14-19-7-3-4-8-22(19)25(21)2/h3-8,11,14-15,20H,9-10,12-13,16-17H2,1-2H3
• InChIKey: VBJLPJORHBGBGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8803214
• LogD (pH = 7.4): 0.699145
• Log P: 2.6906886
• 摩尔折射率: 108.3682 cm^3
• 极化性: 43.146824 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -2.23
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5