4-{[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]methyl}benzamide

• ChemBase编号: 399229
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: N1(C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)Cc1ccc(C(=O)N)cc1
• Canonical SMILES: NC(=O)c1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H24N2O2/c24-23(27)18-7-5-16(6-8-18)14-25-12-11-21(22(26)15-25)20-10-9-17-3-1-2-4-19(17)13-20/h1-10,13,21-22,26H,11-12,14-15H2,(H2,24,27)/t21-,22+/m0/s1
• InChIKey: KWRPMIAAIDHIOY-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]methyl}benzamide
• IUPAC传统名: 4-{[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]methyl}benzamide
• 别名: 4-{[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.174573
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.055856097
• LogD (pH = 7.4): 1.7808807
• Log P: 3.0289989
• 摩尔折射率: 108.1994 cm^3
• 极化性: 42.68885 Å^3
• 极化表面积: 66.56 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: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.87
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 4