4-{4-[3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperazin-1-yl}phenol

• ChemBase编号: 431544
• 分子式: C26H37N5O2
• 平均质量: 451.60428
• 单一同位素质量: 451.29472545
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCN(c2ccc(cc2)O)CC1)C(=O)N1CCCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)c1ccc(cc1)O)C(=O)N1CCCCC1
• InChI: InChI=1S/C26H37N5O2/c1-2-12-31-24-11-8-21(19-23(24)25(27-31)26(33)30-13-4-3-5-14-30)29-17-15-28(16-18-29)20-6-9-22(32)10-7-20/h6-7,9-10,21,32H,2-5,8,11-19H2,1H3
• InChIKey: WAGKCXCCPMWKDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperazin-1-yl}phenol
• IUPAC传统名: 4-{4-[3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl}phenol
• 别名: 4-{4-[3-(1-piperidinylcarbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-1-piperazinyl}phenol

理论计算性质

JChem

• Acid pKa: 10.299578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6307553
• LogD (pH = 7.4): 3.328078
• Log P: 3.7876954
• 摩尔折射率: 144.3153 cm^3
• 极化性: 49.884533 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -6.03
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 3