N,N-dimethyl-5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)pyridin-2-amine

• ChemBase编号: 684999
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: n1c(N(C)C)ccc(CN2CCN(Cc3cc(ccc3)C)CC2)c1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C20H28N4/c1-17-5-4-6-18(13-17)15-23-9-11-24(12-10-23)16-19-7-8-20(21-14-19)22(2)3/h4-8,13-14H,9-12,15-16H2,1-3H3
• InChIKey: JBDGDLCWUMFGEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)pyridin-2-amine
• 别名: N,N-dimethyl-5-{[4-(3-methylbenzyl)-1-piperazinyl]methyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.73027605
• LogD (pH = 7.4): 2.590058
• Log P: 3.4844856
• 摩尔折射率: 102.8898 cm^3
• 极化性: 39.023685 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: 2.1
• LOG S: -2.35
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5