ethyl 1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 541124
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: C1(C(=O)OCC)(CC2OCCCC2)CCN(Cc2cnc(nc2)SC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnc(nc1)SC)CC1CCCCO1
• InChI: InChI=1S/C20H31N3O3S/c1-3-25-18(24)20(12-17-6-4-5-11-26-17)7-9-23(10-8-20)15-16-13-21-19(27-2)22-14-16/h13-14,17H,3-12,15H2,1-2H3
• InChIKey: SZFNFBLGXZLKNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.605698
• LogD (pH = 7.4): 2.8787298
• Log P: 2.991112
• 摩尔折射率: 109.4636 cm^3
• 极化性: 42.610355 Å^3
• 极化表面积: 64.55 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: 6
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.03
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5