N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 609674
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C1(C(=O)N(Cc2c(cncc2)C)C)CN(C(=O)CC1)CCCN1CCOCC1
• Canonical SMILES: O=C(N(Cc1ccncc1C)C)C1CCC(=O)N(C1)CCCN1CCOCC1
• InChI: InChI=1S/C21H32N4O3/c1-17-14-22-7-6-18(17)15-23(2)21(27)19-4-5-20(26)25(16-19)9-3-8-24-10-12-28-13-11-24/h6-7,14,19H,3-5,8-13,15-16H2,1-2H3
• InChIKey: OLKUORZSUITJIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7017084
• LogD (pH = 7.4): -0.13677317
• Log P: -0.011977187
• 摩尔折射率: 108.913 cm^3
• 极化性: 42.003468 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 0.39
• LOG S: 0.29
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7