1-(morpholin-4-yl)-3-[1-(4-propylpyrimidine-5-carbonyl)piperidin-4-yl]propan-1-one

• ChemBase编号: 431384
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(c1c(ncnc1)CCC)N1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCC(CC1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C20H30N4O3/c1-2-3-18-17(14-21-15-22-18)20(26)24-8-6-16(7-9-24)4-5-19(25)23-10-12-27-13-11-23/h14-16H,2-13H2,1H3
• InChIKey: CIVLICAPOMVCDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-[1-(4-propylpyrimidine-5-carbonyl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-3-[1-(4-propylpyrimidine-5-carbonyl)piperidin-4-yl]propan-1-one
• 别名: 4-(3-{1-[(4-propylpyrimidin-5-yl)carbonyl]piperidin-4-yl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.75237614
• LogD (pH = 7.4): 0.75239223
• Log P: 0.7523924
• 摩尔折射率: 103.6616 cm^3
• 极化性: 39.39704 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.24
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6