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

• ChemBase编号: 469165
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2n[nH]c(c2)C)C)C1)CCN1CCOCC1
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C)C)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C18H29N5O3/c1-14-11-16(20-19-14)13-21(2)18(25)15-3-4-17(24)23(12-15)6-5-22-7-9-26-10-8-22/h11,15H,3-10,12-13H2,1-2H3,(H,19,20)
• InChIKey: WSRVJAFNPJUFBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6624873
• LogD (pH = 7.4): -0.81711864
• Log P: -0.7824687
• 摩尔折射率: 99.4782 cm^3
• 极化性: 37.89938 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.27
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 6