1-methyl-3-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 780134
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C(C)C)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C20H31N3O3/c1-15(2)18-8-7-17(19(24)21(18)3)20(25)23-9-5-4-6-16(23)14-22-10-12-26-13-11-22/h7-8,15-16H,4-6,9-14H2,1-3H3
• InChIKey: SOECCXDFXKYHRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-isopropyl-1-methyl-3-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyridin-2-one
• 别名: 6-isopropyl-1-methyl-3-{[2-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09535001
• LogD (pH = 7.4): 1.160827
• Log P: 1.2680358
• 摩尔折射率: 104.3524 cm^3
• 极化性: 39.537148 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.43
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4