N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 684948
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)C1CN(C(=O)CC1)CCN1CCOCC1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C21H33N5O3/c1-24(15-19-17-4-2-3-5-18(17)22-23-19)21(28)16-6-7-20(27)26(14-16)9-8-25-10-12-29-13-11-25/h16H,2-15H2,1H3,(H,22,23)
• InChIKey: ZOFSKAQESOJIOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidine-3-carboxamide
• 别名: N-methyl-1-[2-(4-morpholinyl)ethyl]-6-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64564925
• LogD (pH = 7.4): 0.1996686
• Log P: 0.23431787
• 摩尔折射率: 111.8422 cm^3
• 极化性: 42.607525 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: 0.39
• LOG S: -1.4
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 6