1-(2-{4-[3-(morpholin-4-yl)-3-oxopropyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 756319
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: n1(c(=O)cccc1)CC(=O)N1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CCC(=O)N1CCOCC1)Cn1ccccc1=O
• InChI: InChI=1S/C19H27N3O4/c23-17-3-1-2-8-22(17)15-19(25)20-9-6-16(7-10-20)4-5-18(24)21-11-13-26-14-12-21/h1-3,8,16H,4-7,9-15H2
• InChIKey: AAOCMHMCRKMABX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[3-(morpholin-4-yl)-3-oxopropyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(2-{4-[3-(morpholin-4-yl)-3-oxopropyl]piperidin-1-yl}-2-oxoethyl)pyridin-2-one
• 别名: 1-{2-[4-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]-2-oxoethyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.295158
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5128796
• LogD (pH = 7.4): -0.5128794
• Log P: -0.5128794
• 摩尔折射率: 98.8903 cm^3
• 极化性: 37.417732 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: -0.1
• LOG S: -3.06
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 5