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

• ChemBase编号: 530187
• 分子式: C21H35N5OS
• 平均质量: 405.6005
• 单一同位素质量: 405.25623177
• SMILES: c1(ncc(CN2CC(CCC(=O)N(C3CCN(CC3)C)C)CCC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)CCC(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C21H35N5OS/c1-24-11-8-19(9-12-24)25(2)20(27)7-6-17-5-4-10-26(15-17)16-18-13-22-21(28-3)23-14-18/h13-14,17,19H,4-12,15-16H2,1-3H3
• InChIKey: OJXOXMOMKUYOAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.201878
• LogD (pH = 7.4): 0.19193979
• Log P: 1.7495855
• 摩尔折射率: 118.5176 cm^3
• 极化性: 45.72237 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.88
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6