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

• ChemBase编号: 508527
• 分子式: C27H45N5O2
• 平均质量: 471.6785
• 单一同位素质量: 471.35732571
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCC(N2CCC(CC2)O)CC1)C(=O)N1CCCCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCC(CC1)N1CCC(CC1)O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C27H45N5O2/c1-2-13-32-25-8-7-22(30-16-9-21(10-17-30)29-18-11-23(33)12-19-29)20-24(25)26(28-32)27(34)31-14-5-3-4-6-15-31/h21-23,33H,2-20H2,1H3
• InChIKey: AIXIIGCLHGMKMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(azepane-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{1-[3-(azepane-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]piperidin-4-yl}piperidin-4-ol
• 别名: 1'-[3-(1-azepanylcarbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5430517
• LogD (pH = 7.4): -0.17577507
• Log P: 2.1424553
• 摩尔折射率: 149.5622 cm^3
• 极化性: 52.855152 Å^3
• 极化表面积: 64.84 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: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -4.58
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 3