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

• ChemBase编号: 476003
• 分子式: C21H35N5O3
• 平均质量: 405.5343
• 单一同位素质量: 405.27399001
• SMILES: n1(nc(cc1C)C)CCN(C(=O)C1CN(C(=O)CC1)CCCN1CCOCC1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)N(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C21H35N5O3/c1-17-15-18(2)26(22-17)10-9-23(3)21(28)19-5-6-20(27)25(16-19)8-4-7-24-11-13-29-14-12-24/h15,19H,4-14,16H2,1-3H3
• InChIKey: VNXGKVAXJXHALC-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-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-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): -1.8887973
• LogD (pH = 7.4): -0.59116393
• Log P: -0.47168684
• 摩尔折射率: 124.1497 cm^3
• 极化性: 43.328716 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.94
• LOG S: -0.76
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 8