N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 585202
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: n1(nc(cc1C)C)CCN(C(=O)C1CN(C(=O)CC1)CCN1CCOCC1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)N(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C20H33N5O3/c1-16-14-17(2)25(21-16)9-6-22(3)20(27)18-4-5-19(26)24(15-18)8-7-23-10-12-28-13-11-23/h14,18H,4-13,15H2,1-3H3
• InChIKey: MAMDJFPTOISNCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-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): -1.4144807
• LogD (pH = 7.4): -0.56633204
• Log P: -0.5316466
• 摩尔折射率: 119.2843 cm^3
• 极化性: 41.492863 Å^3
• 极化表面积: 70.91 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: 0.68
• LOG S: -0.31
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7