N-{2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-oxoethyl}acetamide

• ChemBase编号: 538182
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)CNC(=O)C)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CC(=O)NCC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H22N2O3/c1-13(22)20-11-19(24)21-9-8-17(18(23)12-21)16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10,17-18,23H,8-9,11-12H2,1H3,(H,20,22)/t17-,18+/m0/s1
• InChIKey: ZMYIUUZXNWJGST-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.208785
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5754966
• LogD (pH = 7.4): 0.575496
• Log P: 0.5754967
• 摩尔折射率: 91.5831 cm^3
• 极化性: 36.709076 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.77
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3