N-methyl-6-oxo-1-(pyridin-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 411279
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)C1CN(C(=O)CC1)Cc1ncccc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C21H27N5O2/c1-25(14-19-17-7-2-3-8-18(17)23-24-19)21(28)15-9-10-20(27)26(12-15)13-16-6-4-5-11-22-16/h4-6,11,15H,2-3,7-10,12-14H2,1H3,(H,23,24)
• InChIKey: RKRPBZZKAMHHEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-1-(pyridin-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-6-oxo-1-(pyridin-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidine-3-carboxamide
• 别名: N-methyl-6-oxo-1-(2-pyridinylmethyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.004648
• LogD (pH = 7.4): 1.0222174
• Log P: 1.0224464
• 摩尔折射率: 106.6821 cm^3
• 极化性: 40.58306 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.46
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5