N-[(4-methoxypyridin-2-yl)methyl]-N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 388687
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2nccc(c2)OC)C)C1)CCN1CCOCC1
• Canonical SMILES: COc1ccnc(c1)CN(C(=O)C1CCC(=O)N(C1)CCN1CCOCC1)C
• InChI: InChI=1S/C20H30N4O4/c1-22(15-17-13-18(27-2)5-6-21-17)20(26)16-3-4-19(25)24(14-16)8-7-23-9-11-28-12-10-23/h5-6,13,16H,3-4,7-12,14-15H2,1-2H3
• InChIKey: MKWVPYSMFJYOGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxypyridin-2-yl)methyl]-N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(4-methoxypyridin-2-yl)methyl]-N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(4-methoxy-2-pyridinyl)methyl]-N-methyl-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8497941
• LogD (pH = 7.4): -0.7020403
• Log P: -0.6615577
• 摩尔折射率: 104.9474 cm^3
• 极化性: 40.938015 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.1
• LOG S: 0.96
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6