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

• ChemBase编号: 724664
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c1(ncc(CN2CC(CNC(=O)CCc3ccccc3)CCC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)CNC(=O)CCc1ccccc1
• InChI: InChI=1S/C21H28N4OS/c1-27-21-23-13-19(14-24-21)16-25-11-5-8-18(15-25)12-22-20(26)10-9-17-6-3-2-4-7-17/h2-4,6-7,13-14,18H,5,8-12,15-16H2,1H3,(H,22,26)
• InChIKey: PUPNMBONZPELFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.410576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2383536
• LogD (pH = 7.4): 2.8205118
• Log P: 3.1092257
• 摩尔折射率: 112.8376 cm^3
• 极化性: 43.472908 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: 2.23
• LOG S: -4.21
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7