5-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 371182
• 分子式: C18H20ClN3OS
• 平均质量: 361.8889
• 单一同位素质量: 361.10156096
• SMILES: C(=O)(C1CN(Cc2cnc(nc2)SC)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C18H20ClN3OS/c1-24-18-20-9-13(10-21-18)11-22-7-3-5-15(12-22)17(23)14-4-2-6-16(19)8-14/h2,4,6,8-10,15H,3,5,7,11-12H2,1H3
• InChIKey: ORMBNYVJFOYNEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• 别名: (3-chlorophenyl)(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.344631
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.554613
• LogD (pH = 7.4): 3.7855082
• Log P: 3.8854373
• 摩尔折射率: 100.8197 cm^3
• 极化性: 38.65254 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 3.67
• LOG S: -3.73
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4