3,3-dimethyl-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 836297
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: N1(C(=O)c2cnc(nc2)SC)CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C18H28N4O3S/c1-17(2)12-22(15(23)14-10-19-16(26-3)20-11-14)5-4-18(17,24)13-21-6-8-25-9-7-21/h10-11,24H,4-9,12-13H2,1-3H3
• InChIKey: ABGNQVCDDFTSED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.928127
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5786767
• LogD (pH = 7.4): 0.14477645
• Log P: 0.66837853
• 摩尔折射率: 103.7658 cm^3
• 极化性: 39.806496 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4