(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[1-(1H-imidazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-3-ol

• ChemBase编号: 562226
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C1(C(=O)N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)(CC1)Cn1cncc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)C1(CC1)Cn1cncc1
• InChI: InChI=1S/C20H23N3O4/c24-16-10-23(19(25)20(4-5-20)11-22-8-6-21-12-22)7-3-15(16)14-1-2-17-18(9-14)27-13-26-17/h1-2,6,8-9,12,15-16,24H,3-5,7,10-11,13H2/t15-,16+/m0/s1
• InChIKey: ILEFEAXNHFYRSV-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[1-(1H-imidazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]carbonyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.46832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.434657
• LogD (pH = 7.4): 0.8989635
• Log P: 0.9666049
• 摩尔折射率: 97.4194 cm^3
• 极化性: 38.02183 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.44
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4