3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 320295
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: n1c(n[nH]c1CCC(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)Cl
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C20H21ClN4O2/c21-20-22-18(23-24-20)7-8-19(27)25-10-9-16(17(26)12-25)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11,16-17,26H,7-10,12H2,(H,22,23,24)/t16-,17+/m0/s1
• InChIKey: SOZJSRVITYWNEV-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]propan-1-one
• 别名: (3S*,4S*)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 8.375557
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3509493
• LogD (pH = 7.4): 2.3089628
• Log P: 2.3515136
• 摩尔折射率: 105.888 cm^3
• 极化性: 41.185406 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 2.08
• LOG S: -3.78
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4