1-(carbamoylmethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)piperidine-4-carboxamide

• ChemBase编号: 456106
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c12c([nH]nc2)CCC(NC(=O)C2CCN(CC(=O)N)CC2)C1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C15H23N5O2/c16-14(21)9-20-5-3-10(4-6-20)15(22)18-12-1-2-13-11(7-12)8-17-19-13/h8,10,12H,1-7,9H2,(H2,16,21)(H,17,19)(H,18,22)
• InChIKey: UYNFDKAZNSRHKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.314775
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8593302
• LogD (pH = 7.4): -1.2947959
• Log P: -1.0233095
• 摩尔折射率: 83.663 cm^3
• 极化性: 31.751509 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.41
• LOG S: -2.39
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4