N-benzyl-5-[4-(hydroxymethyl)piperidin-1-yl]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 615697
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCC(CC1)CO)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: OCC1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H32N4O2/c1-25(15-17-6-4-3-5-7-17)23(29)22-20-14-19(8-9-21(20)26(2)24-22)27-12-10-18(16-28)11-13-27/h3-7,18-19,28H,8-16H2,1-2H3
• InChIKey: MAYMNEXQVLIFSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-[4-(hydroxymethyl)piperidin-1-yl]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-5-[4-(hydroxymethyl)piperidin-1-yl]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-5-[4-(hydroxymethyl)-1-piperidinyl]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72211146
• LogD (pH = 7.4): 1.0343167
• Log P: 2.126458
• 摩尔折射率: 127.5261 cm^3
• 极化性: 43.960644 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -4.21
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5