5-({4-[1-(dimethylamino)ethyl]piperidin-1-yl}methyl)-N,N-dimethylpyridin-2-amine

• ChemBase编号: 686176
• 分子式: C17H30N4
• 平均质量: 290.4469
• 单一同位素质量: 290.24704698
• SMILES: n1c(N(C)C)ccc(CN2CCC(C(N(C)C)C)CC2)c1
• Canonical SMILES: CC(C1CCN(CC1)Cc1ccc(nc1)N(C)C)N(C)C
• InChI: InChI=1S/C17H30N4/c1-14(19(2)3)16-8-10-21(11-9-16)13-15-6-7-17(18-12-15)20(4)5/h6-7,12,14,16H,8-11,13H2,1-5H3
• InChIKey: YRSBAEICEOORDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[1-(dimethylamino)ethyl]piperidin-1-yl}methyl)-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-({4-[1-(dimethylamino)ethyl]piperidin-1-yl}methyl)-N,N-dimethylpyridin-2-amine
• 别名: 5-({4-[1-(dimethylamino)ethyl]-1-piperidinyl}methyl)-N,N-dimethyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.1475506
• LogD (pH = 7.4): -1.6998698
• Log P: 2.3034534
• 摩尔折射率: 91.8738 cm^3
• 极化性: 35.014793 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -1.93
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5