1-methyl-N-[(1-methyl-1H-indol-5-yl)methyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 858634
• 分子式: C22H28N4
• 平均质量: 348.48452
• 单一同位素质量: 348.23139692
• SMILES: n1(c2c(cc1)cc(CN(C1CCN(CC1)C)Cc1cnccc1)cc2)C
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccnc1)Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C22H28N4/c1-24-11-8-21(9-12-24)26(17-19-4-3-10-23-15-19)16-18-5-6-22-20(14-18)7-13-25(22)2/h3-7,10,13-15,21H,8-9,11-12,16-17H2,1-2H3
• InChIKey: JXHQZXNVUZSZBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(1-methyl-1H-indol-5-yl)methyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-methyl-N-[(1-methylindol-5-yl)methyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: 1-methyl-N-[(1-methyl-1H-indol-5-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): -1.9485725
• LogD (pH = 7.4): 0.65590984
• Log P: 2.7706873
• 摩尔折射率: 108.4907 cm^3
• 极化性: 43.14546 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