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

• ChemBase编号: 535565
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(c([nH]nc1C)C)CNC(=O)C1CN(C(=O)CC1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H29N5O3/c1-13-16(14(2)21-20-13)11-19-18(25)15-3-4-17(24)23(12-15)6-5-22-7-9-26-10-8-22/h15H,3-12H2,1-2H3,(H,19,25)(H,20,21)
• InChIKey: AIXKFTSRPWUGRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.821014 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.8828745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.838929
• LogD (pH = 7.4): -0.99093
• Log P: -0.9562465
• 摩尔折射率: 99.6952 cm^3

Provided by Chembridge

• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.42