5-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 596428
• 分子式: C27H39N5O2
• 平均质量: 465.63086
• 单一同位素质量: 465.31037551
• SMILES: c12c(nn(c1CCC(C2)N1CCC(N2CCC(CC2)O)CC1)CCc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCC(CC1)N1CCC(CC1)O)CCc1ccccc1
• InChI: InChI=1S/C27H39N5O2/c1-28-27(34)26-24-19-22(31-14-10-21(11-15-31)30-16-12-23(33)13-17-30)7-8-25(24)32(29-26)18-9-20-5-3-2-4-6-20/h2-6,21-23,33H,7-19H2,1H3,(H,28,34)
• InChIKey: BWTCHNDTTTYFLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(4-hydroxy-1,4'-bipiperidin-1'-yl)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.144173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9282641
• LogD (pH = 7.4): -0.5607111
• Log P: 1.7576485
• 摩尔折射率: 148.0175 cm^3
• 极化性: 52.050438 Å^3
• 极化表面积: 73.63 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: 6
• 质子供体: 2
• Log P: 1.38
• LOG S: -4.88
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 6