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

• ChemBase编号: 488559
• 分子式: C21H27ClN4OS
• 平均质量: 418.98328
• 单一同位素质量: 418.15941018
• SMILES: c1(ncc(CN2CCC(CCC(=O)NCc3cc(Cl)ccc3)CC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)CCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C21H27ClN4OS/c1-28-21-24-13-18(14-25-21)15-26-9-7-16(8-10-26)5-6-20(27)23-12-17-3-2-4-19(22)11-17/h2-4,11,13-14,16H,5-10,12,15H2,1H3,(H,23,27)
• InChIKey: HXNAXAWYKSVFCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propanamide
• 别名: N-(3-chlorobenzyl)-3-(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.767097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5636741
• LogD (pH = 7.4): 3.2703812
• Log P: 3.7496674
• 摩尔折射率: 117.6642 cm^3
• 极化性: 45.328808 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.87
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7