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

• ChemBase编号: 681827
• 分子式: C21H35N5O3
• 平均质量: 405.5343
• 单一同位素质量: 405.27399001
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)C1CN(C(=O)CC1)CCCN1CCOCC1)C
• Canonical SMILES: CN(C(=O)C1CCC(=O)N(C1)CCCN1CCOCC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H35N5O3/c1-16-19(17(2)23-22-16)7-10-24(3)21(28)18-5-6-20(27)26(15-18)9-4-8-25-11-13-29-14-12-25/h18H,4-15H2,1-3H3,(H,22,23)
• InChIKey: SDAWOWVUWSFESK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.186696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8014739
• LogD (pH = 7.4): -0.5034318
• Log P: -0.38394946
• 摩尔折射率: 114.2123 cm^3
• 极化性: 43.32745 Å^3
• 极化表面积: 81.77 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: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -1.58
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 8