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

• ChemBase编号: 504184
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(n[nH]c1C)CCC(=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)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C21H24N4O2/c1-14-22-20(24-23-14)8-9-21(27)25-11-10-18(19(26)13-25)17-7-6-15-4-2-3-5-16(15)12-17/h2-7,12,18-19,26H,8-11,13H2,1H3,(H,22,23,24)/t18-,19+/m0/s1
• InChIKey: SZTZIFKRBYHVIW-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-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: (3S*,4S*)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 9.131253
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1140304
• LogD (pH = 7.4): 2.1070547
• Log P: 2.1148264
• 摩尔折射率: 105.0138 cm^3
• 极化性: 40.941868 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: 1.54
• LOG S: -3.18
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4