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

• ChemBase编号: 630625
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: c1(ncc(CN2CCC(CCC(=O)N(Cc3ccccc3)C)CC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H30N4OS/c1-25(16-19-6-4-3-5-7-19)21(27)9-8-18-10-12-26(13-11-18)17-20-14-23-22(28-2)24-15-20/h3-7,14-15,18H,8-13,16-17H2,1-2H3
• InChIKey: KSXRYVAKXXEDGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1833055
• LogD (pH = 7.4): 2.8900125
• Log P: 3.3692987
• 摩尔折射率: 117.7561 cm^3
• 极化性: 45.314312 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.71
• LOG S: -3.9
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7