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

• ChemBase编号: 437234
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: N1(CC(N(CCc2ncccc2)C)CCC1)Cc1cnccc1
• Canonical SMILES: CN(C1CCCN(C1)Cc1cccnc1)CCc1ccccn1
• InChI: InChI=1S/C19H26N4/c1-22(13-9-18-7-2-3-11-21-18)19-8-5-12-23(16-19)15-17-6-4-10-20-14-17/h2-4,6-7,10-11,14,19H,5,8-9,12-13,15-16H2,1H3
• InChIKey: UUITYZJTURJHDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.464172
• LogD (pH = 7.4): 0.14067392
• Log P: 2.0064645
• 摩尔折射率: 94.307 cm^3
• 极化性: 36.977695 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -1.17
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6