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

• ChemBase编号: 747583
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(noc(c1)C1CC1)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)c1noc(c1)C1CC1
• InChI: InChI=1S/C22H22N2O3/c25-20-13-24(22(26)19-12-21(27-23-19)15-6-7-15)10-9-18(20)17-8-5-14-3-1-2-4-16(14)11-17/h1-5,8,11-12,15,18,20,25H,6-7,9-10,13H2/t18-,20+/m0/s1
• InChIKey: NYVGYWLFQKQIBE-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.461404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9086807
• LogD (pH = 7.4): 2.9086807
• Log P: 2.9086807
• 摩尔折射率: 102.8632 cm^3
• 极化性: 40.059498 Å^3
• 极化表面积: 66.57 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: 2.68
• LOG S: -4.13
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3