3-({4-[1-(dimethylamino)ethyl]piperidin-1-yl}methyl)pyridin-2-amine

• ChemBase编号: 542018
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: c1(c(nccc1)N)CN1CCC(C(N(C)C)C)CC1
• Canonical SMILES: CC(C1CCN(CC1)Cc1cccnc1N)N(C)C
• InChI: InChI=1S/C15H26N4/c1-12(18(2)3)13-6-9-19(10-7-13)11-14-5-4-8-17-15(14)16/h4-5,8,12-13H,6-7,9-11H2,1-3H3,(H2,16,17)
• InChIKey: VPSUNOLKFNUUEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[1-(dimethylamino)ethyl]piperidin-1-yl}methyl)pyridin-2-amine
• IUPAC传统名: 3-({4-[1-(dimethylamino)ethyl]piperidin-1-yl}methyl)pyridin-2-amine
• 别名: 3-({4-[1-(dimethylamino)ethyl]-1-piperidinyl}methyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.0003495
• LogD (pH = 7.4): -2.5049977
• Log P: 1.3664837
• 摩尔折射率: 82.1456 cm^3
• 极化性: 31.324932 Å^3
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.05
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 4