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

• ChemBase编号: 833040
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)CCNC(=O)C)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CC(=O)NCCC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H24N2O3/c1-14(23)21-10-8-20(25)22-11-9-18(19(24)13-22)17-7-6-15-4-2-3-5-16(15)12-17/h2-7,12,18-19,24H,8-11,13H2,1H3,(H,21,23)/t18-,19+/m0/s1
• InChIKey: BSJSWGIECCLROC-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442224
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8125093
• LogD (pH = 7.4): 0.81250936
• Log P: 0.81250936
• 摩尔折射率: 96.2825 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: 1.7
• LOG S: -3.13
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4