(3S,4S)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 789717
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H23N3O2/c26-20-13-25(22(27)21-18-6-3-7-19(18)23-24-21)11-10-17(20)16-9-8-14-4-1-2-5-15(14)12-16/h1-2,4-5,8-9,12,17,20,26H,3,6-7,10-11,13H2,(H,23,24)/t17-,20+/m0/s1
• InChIKey: WROFDHBBDADUHK-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(2-naphthyl)-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.82296
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.996764
• LogD (pH = 7.4): 2.9967675
• Log P: 2.9967678
• 摩尔折射率: 105.6782 cm^3
• 极化性: 40.81407 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.19
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2