4-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-N-methyl-4-oxobutanamide

• ChemBase编号: 317248
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)CCC(=O)NC)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CNC(=O)CCC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H24N2O3/c1-21-19(24)8-9-20(25)22-11-10-17(18(23)13-22)16-7-6-14-4-2-3-5-15(14)12-16/h2-7,12,17-18,23H,8-11,13H2,1H3,(H,21,24)/t17-,18+/m0/s1
• InChIKey: KOEWNPFXGNPFBJ-ZWKOTPCHSA-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]-N-methyl-4-oxobutanamide
• IUPAC传统名: 4-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-N-methyl-4-oxobutanamide
• 别名: 4-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]-N-methyl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.43738
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.922376
• LogD (pH = 7.4): 0.92237604
• Log P: 0.9223761
• 摩尔折射率: 96.3918 cm^3
• 极化性: 38.552685 Å^3
• 极化表面积: 69.64 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: 1.16
• LOG S: -2.67
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4