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

• ChemBase编号: 764154
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: n1n(cc(n1)CN(C1CCN(CC1)C)Cc1ccncc1)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1nnn(c1)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C21H26N6/c1-25-13-9-20(10-14-25)26(15-18-7-11-22-12-8-18)16-19-17-27(24-23-19)21-5-3-2-4-6-21/h2-8,11-12,17,20H,9-10,13-16H2,1H3
• InChIKey: RPMXECACZURLLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-methyl-N-[(1-phenyl-1,2,3-triazol-4-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-4-amine
• 别名: 1-methyl-N-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-4-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -1.7
• 极化表面积: 50.08 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1893585
• LogD (pH = 7.4): 0.65091527
• Log P: 2.234664
• 摩尔折射率: 108.704 cm^3
• 极化性: 42.30138 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6