[3-propyl-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 398540
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H27N3O2/c1-2-8-17(12-21)9-5-10-20(11-17)16(22)15-13-6-3-4-7-14(13)18-19-15/h21H,2-12H2,1H3,(H,18,19)
• InChIKey: AFMJORDLMBZDMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-propyl-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-propyl-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]methanol
• 别名: [3-propyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.92716
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3793225
• LogD (pH = 7.4): 2.3793263
• Log P: 2.3793263
• 摩尔折射率: 87.7473 cm^3
• 极化性: 32.93611 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.63
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4