N-[3-(dimethylamino)propyl]-N-methyl-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine

• ChemBase编号: 591183
• 分子式: C23H35N5
• 平均质量: 381.5575
• 单一同位素质量: 381.28924615
• SMILES: c1(ncc(CN2CC(N(CCCN(C)C)C)CCC2)cn1)c1cc(ccc1)C
• Canonical SMILES: CN(CCCN(C1CCCN(C1)Cc1cnc(nc1)c1cccc(c1)C)C)C
• InChI: InChI=1S/C23H35N5/c1-19-8-5-9-21(14-19)23-24-15-20(16-25-23)17-28-13-6-10-22(18-28)27(4)12-7-11-26(2)3/h5,8-9,14-16,22H,6-7,10-13,17-18H2,1-4H3
• InChIKey: GCRDYFDJQTWLKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-N-methyl-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• IUPAC传统名: N-[3-(dimethylamino)propyl]-N-methyl-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• 别名: N,N,N'-trimethyl-N'-(1-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}-3-piperidinyl)-1,3-propanediamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9426394
• LogD (pH = 7.4): -0.09559754
• Log P: 3.3404243
• 摩尔折射率: 129.8321 cm^3
• 极化性: 46.59616 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.81
• LOG S: -1.5
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 7