1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 732331
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: C1(C(CN(Cc2cnc(nc2)SCC)CC1)(C)C)(CN1CCOCC1)O
• Canonical SMILES: CCSc1ncc(cn1)CN1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C19H32N4O2S/c1-4-26-17-20-11-16(12-21-17)13-23-6-5-19(24,18(2,3)14-23)15-22-7-9-25-10-8-22/h11-12,24H,4-10,13-15H2,1-3H3
• InChIKey: HZTYIOZKDPLIJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 1-{[2-(ethylthio)pyrimidin-5-yl]methyl}-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.9298
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4246328
• LogD (pH = 7.4): 0.67030853
• Log P: 1.5648129
• 摩尔折射率: 108.2345 cm^3
• 极化性: 42.143375 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.08
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6