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

• ChemBase编号: 319969
• 分子式: C21H35N5O3
• 平均质量: 405.5343
• 单一同位素质量: 405.27399001
• SMILES: n1n(c(cc1C)C)CCCN(C(=O)C1CN(C(=O)CC1)CCN1CCOCC1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)N(CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C21H35N5O3/c1-17-15-18(2)26(22-17)8-4-7-23(3)21(28)19-5-6-20(27)25(16-19)10-9-24-11-13-29-14-12-24/h15,19H,4-14,16H2,1-3H3
• InChIKey: ZBCKJZSVTHFWJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-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): -1.3546016
• LogD (pH = 7.4): -0.50637335
• Log P: -0.47168684
• 摩尔折射率: 124.1497 cm^3
• 极化性: 43.328773 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: 0.82
• LOG S: -0.89
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 8