N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase编号: 761789
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: c1(ncccn1)SCC(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)CSc1ncccn1)C
• InChI: InChI=1S/C22H30N4OS/c1-17(2)13-18-6-8-19(9-7-18)14-26-12-3-5-20(15-26)25-21(27)16-28-22-23-10-4-11-24-22/h4,6-11,17,20H,3,5,12-16H2,1-2H3,(H,25,27)
• InChIKey: MVBWVLDTADFTCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-2-(pyrimidin-2-ylsulfanyl)acetamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-2-(2-pyrimidinylthio)acetamide

理论计算性质

JChem

• Log P: 3.8383815
• 摩尔折射率: 117.013 cm^3
• 极化性: 45.24116 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
• Acid pKa: 15.005345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6232151
• LogD (pH = 7.4): 3.3382602

Provided by Chembridge

• Log P: 4.33
• LOG S: -4.34
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1