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

• ChemBase编号: 733946
• 分子式: C17H21ClN4
• 平均质量: 316.82844
• 单一同位素质量: 316.14547437
• SMILES: N1(Cc2cnc(nc2)c2ccc(cc2)Cl)C(CN)CCCC1
• Canonical SMILES: NCC1CCCCN1Cc1cnc(nc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN4/c18-15-6-4-14(5-7-15)17-20-10-13(11-21-17)12-22-8-2-1-3-16(22)9-19/h4-7,10-11,16H,1-3,8-9,12,19H2
• InChIKey: JLFHOSGJXHRFSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1009244
• LogD (pH = 7.4): 0.9023923
• Log P: 2.951265
• 摩尔折射率: 101.2429 cm^3
• 极化性: 35.899384 Å^3
• 极化表面积: 55.04 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.8
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4