1-ethyl-4-{4-[3-(morpholin-4-yl)-3-oxopropyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 500668
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(C(=O)N2CCC(CCC(=O)N3CCOCC3)CC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC(CC1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C20H29N3O4/c1-2-21-10-7-17(15-19(21)25)20(26)23-8-5-16(6-9-23)3-4-18(24)22-11-13-27-14-12-22/h7,10,15-16H,2-6,8-9,11-14H2,1H3
• InChIKey: DSAPPMDAJIHREZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19900212
• LogD (pH = 7.4): -0.19900085
• Log P: -0.19900084
• 摩尔折射率: 103.5535 cm^3
• 极化性: 39.25165 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: -0.18
• LOG S: -3.09
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 5