(3S,4S)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 731938
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1c(noc1C1CC1)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)c1noc(n1)C1CC1
• InChI: InChI=1S/C20H21N3O2/c24-18-12-23(20-21-19(25-22-20)14-6-7-14)10-9-17(18)16-8-5-13-3-1-2-4-15(13)11-16/h1-5,8,11,14,17-18,24H,6-7,9-10,12H2/t17-,18+/m0/s1
• InChIKey: DGHRDGDSQFUPML-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.445301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6046774
• LogD (pH = 7.4): 3.6046784
• Log P: 3.6046784
• 摩尔折射率: 97.4089 cm^3
• 极化性: 37.39755 Å^3
• 极化表面积: 62.39 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: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.7
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3