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

• ChemBase编号: 555941
• 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)NCc2cn(nc2)C)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCc1cnn(c1)C
• InChI: InChI=1S/C18H29N5O3/c1-21-13-15(12-20-21)11-19-18(25)16-3-4-17(24)23(14-16)6-2-5-22-7-9-26-10-8-22/h12-13,16H,2-11,14H2,1H3,(H,19,25)
• InChIKey: CBUWQVBBQDQEGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.288735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5177543
• LogD (pH = 7.4): -1.2229826
• Log P: -1.1035422
• 摩尔折射率: 110.0354 cm^3
• 极化性: 37.896782 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.72
• LOG S: -1.69
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7