1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 777477
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(C(=O)CCn2ncnc2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)CCn1cncn1
• InChI: InChI=1S/C20H22N4O2/c25-19-12-23(20(26)8-10-24-14-21-13-22-24)9-7-18(19)17-6-5-15-3-1-2-4-16(15)11-17/h1-6,11,13-14,18-19,25H,7-10,12H2/t18-,19+/m0/s1
• InChIKey: RWEJZSPJUGIKFO-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: (3S*,4S*)-4-(2-naphthyl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.462101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3334649
• LogD (pH = 7.4): 1.3337048
• Log P: 1.3337079
• 摩尔折射率: 111.0554 cm^3
• 极化性: 39.179028 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.91
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4