3-phenyl-1-[1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-4-yl]propan-1-ol

• ChemBase编号: 507292
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1n[nH]c2c1CCCC2)CCc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c26-20(11-10-16-6-2-1-3-7-16)17-12-14-25(15-13-17)22(27)21-18-8-4-5-9-19(18)23-24-21/h1-3,6-7,17,20,26H,4-5,8-15H2,(H,23,24)
• InChIKey: AWYJXXXRGYHMNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-[1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-4-yl]propan-1-ol
• IUPAC传统名: 3-phenyl-1-[1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-4-yl]propan-1-ol
• 别名: 3-phenyl-1-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-4-piperidinyl]-1-propanol

理论计算性质

JChem

• Acid pKa: 13.918362
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4737468
• LogD (pH = 7.4): 3.4737506
• Log P: 3.4737508
• 摩尔折射率: 107.94 cm^3
• 极化性: 40.60003 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.81
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5