(3S,4S)-1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 700495
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)cc(n[nH]1)C1CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C22H23N3O2/c26-21-13-25(22(27)20-12-19(23-24-20)15-6-7-15)10-9-18(21)17-8-5-14-3-1-2-4-16(14)11-17/h1-5,8,11-12,15,18,21,26H,6-7,9-10,13H2,(H,23,24)/t18-,21+/m0/s1
• InChIKey: KPWKALQQMNEDTO-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 9.685139
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.670189
• LogD (pH = 7.4): 2.6681132
• Log P: 2.6703057
• 摩尔折射率: 105.0057 cm^3
• 极化性: 40.889183 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.33
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3