1-[3-(azepane-1-carbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-4-(4-chlorophenyl)piperidin-4-ol

• ChemBase编号: 825741
• 分子式: C26H35ClN4O2
• 平均质量: 471.0347
• 单一同位素质量: 470.24485406
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCC(CC1)(c1ccc(cc1)Cl)O)C(=O)N1CCCCCC1
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C26H35ClN4O2/c1-29-23-11-10-21(18-22(23)24(28-29)25(32)31-14-4-2-3-5-15-31)30-16-12-26(33,13-17-30)19-6-8-20(27)9-7-19/h6-9,21,33H,2-5,10-18H2,1H3
• InChIKey: XBANJKWVLOIYNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(azepane-1-carbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-4-(4-chlorophenyl)piperidin-4-ol
• IUPAC传统名: 1-[3-(azepane-1-carbonyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-yl]-4-(4-chlorophenyl)piperidin-4-ol
• 别名: 1-[3-(1-azepanylcarbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-4-(4-chlorophenyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.9648285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74357873
• LogD (pH = 7.4): 2.5133843
• Log P: 3.4886055
• 摩尔折射率: 144.1455 cm^3
• 极化性: 50.62484 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -6.62
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3