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

• ChemBase编号: 791476
• 分子式: C27H39N5O
• 平均质量: 449.63146
• 单一同位素质量: 449.31546089
• SMILES: c12c(nn(c1CCC(C2)N1CCC(N2CCCCC2)CC1)CCc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCC(CC1)N1CCCCC1)CCc1ccccc1
• InChI: InChI=1S/C27H39N5O/c1-28-27(33)26-24-20-23(31-17-13-22(14-18-31)30-15-6-3-7-16-30)10-11-25(24)32(29-26)19-12-21-8-4-2-5-9-21/h2,4-5,8-9,22-23H,3,6-7,10-20H2,1H3,(H,28,33)
• InChIKey: UBGFUQLUBJMSOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(2-phenylethyl)-5-[4-(piperidin-1-yl)piperidin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-methyl-1-(2-phenylethyl)-5-[4-(piperidin-1-yl)piperidin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(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: 14.18623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4699786
• LogD (pH = 7.4): 0.49861518
• Log P: 3.289955
• 摩尔折射率: 146.4352 cm^3
• 极化性: 51.435734 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.49
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6