N-(isoquinolin-5-ylmethyl)-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 529523
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: N(Cc1c2c(cncc2)ccc1)(C1CCN(CC1)C)Cc1cnccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccc2c1ccnc2)Cc1cccnc1
• InChI: InChI=1S/C22H26N4/c1-25-12-8-21(9-13-25)26(16-18-4-3-10-23-14-18)17-20-6-2-5-19-15-24-11-7-22(19)20/h2-7,10-11,14-15,21H,8-9,12-13,16-17H2,1H3
• InChIKey: YYSSJTIFEONGFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: N-(5-isoquinolinylmethyl)-1-methyl-N-(3-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7207334
• LogD (pH = 7.4): -0.1017682
• Log P: 2.2200537
• 摩尔折射率: 106.8008 cm^3
• 极化性: 42.796547 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -1.72
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5