[(1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl](methyl)amine

• ChemBase编号: 488089
• 分子式: C18H23ClN4
• 平均质量: 330.85502
• 单一同位素质量: 330.16112444
• SMILES: c1(ncc(CN2CC(CNC)CCC2)cn1)c1ccc(cc1)Cl
• Canonical SMILES: CNCC1CCCN(C1)Cc1cnc(nc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H23ClN4/c1-20-9-14-3-2-8-23(12-14)13-15-10-21-18(22-11-15)16-4-6-17(19)7-5-16/h4-7,10-11,14,20H,2-3,8-9,12-13H2,1H3
• InChIKey: KNPVKNUVCDQZQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl](methyl)amine
• IUPAC传统名: [(1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl](methyl)amine
• 别名: 1-(1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}piperidin-3-yl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.096645
• LogD (pH = 7.4): -0.2095041
• Log P: 2.9940407
• 摩尔折射率: 106.3565 cm^3
• 极化性: 37.743885 Å^3
• 极化表面积: 41.05 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.9
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5