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

• ChemBase编号: 549429
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: N1(Cc2cnccc2)CCC(N(Cc2ncccc2C)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)Cc1cccnc1)Cc1ncccc1C
• InChI: InChI=1S/C19H26N4/c1-16-5-3-10-21-19(16)15-22(2)18-7-11-23(12-8-18)14-17-6-4-9-20-13-17/h3-6,9-10,13,18H,7-8,11-12,14-15H2,1-2H3
• InChIKey: YOCBABNUVLITMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1574976
• LogD (pH = 7.4): 0.35858855
• Log P: 1.8254702
• 摩尔折射率: 94.8696 cm^3
• 极化性: 36.975292 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: 1.28
• LOG S: -0.25
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5