1-methyl-3-{4-[2-(morpholin-4-yl)ethyl]piperazine-1-carbonyl}-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 822577
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1CCN(CC1)CCN1CCOCC1
• Canonical SMILES: CC(c1ccc(c(=O)n1C)C(=O)N1CCN(CC1)CCN1CCOCC1)C
• InChI: InChI=1S/C20H32N4O3/c1-16(2)18-5-4-17(19(25)21(18)3)20(26)24-10-8-22(9-11-24)6-7-23-12-14-27-15-13-23/h4-5,16H,6-15H2,1-3H3
• InChIKey: YRSQDPVRDAMGSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{4-[2-(morpholin-4-yl)ethyl]piperazine-1-carbonyl}-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-isopropyl-1-methyl-3-{4-[2-(morpholin-4-yl)ethyl]piperazine-1-carbonyl}pyridin-2-one
• 别名: 6-isopropyl-1-methyl-3-{[4-(2-morpholin-4-ylethyl)piperazin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7952044
• LogD (pH = 7.4): -0.15048398
• Log P: 0.20502216
• 摩尔折射率: 108.5903 cm^3
• 极化性: 41.065563 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.01
• LOG S: -3.25
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 5