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

• ChemBase编号: 443751
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2c(cncc2)C)C)C1)CCN1CCOCC1
• Canonical SMILES: O=C(N(Cc1ccncc1C)C)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C20H30N4O3/c1-16-13-21-6-5-17(16)14-22(2)20(26)18-3-4-19(25)24(15-18)8-7-23-9-11-27-12-10-23/h5-6,13,18H,3-4,7-12,14-15H2,1-2H3
• InChIKey: TXXGMSSGPFQBAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-methyl-N-[(3-methyl-4-pyridinyl)methyl]-1-[2-(4-morpholinyl)ethyl]-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): -1.2273918
• LogD (pH = 7.4): -0.11194131
• Log P: -0.07193693
• 摩尔折射率: 104.0476 cm^3
• 极化性: 40.16563 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.13
• LOG S: 0.75
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6