1-(2-ethylpyrimidine-5-carbonyl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 836365
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(=O)c2cnc(nc2)CC)CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C19H30N4O3/c1-4-16-20-11-15(12-21-16)17(24)23-6-5-19(25,18(2,3)13-23)14-22-7-9-26-10-8-22/h11-12,25H,4-10,13-14H2,1-3H3
• InChIKey: ZVUPGUCOZJRGEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethylpyrimidine-5-carbonyl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-(2-ethylpyrimidine-5-carbonyl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 1-[(2-ethylpyrimidin-5-yl)carbonyl]-3,3-dimethyl-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): -1.9301257
• LogD (pH = 7.4): -0.20007032
• Log P: 0.32362023
• 摩尔折射率: 100.3122 cm^3
• 极化性: 38.485924 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: -0.14
• LOG S: -3.03
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4