N-{[(3S,4S)-3-hydroxy-1-[2-(methylsulfanyl)acetyl]piperidin-4-yl]methyl}naphthalene-1-carboxamide

• ChemBase编号: 729876
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: N1(C(=O)CSC)C[C@H]([C@H](CNC(=O)c2c3c(ccc2)cccc3)CC1)O
• Canonical SMILES: CSCC(=O)N1CC[C@H]([C@@H](C1)O)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C20H24N2O3S/c1-26-13-19(24)22-10-9-15(18(23)12-22)11-21-20(25)17-8-4-6-14-5-2-3-7-16(14)17/h2-8,15,18,23H,9-13H2,1H3,(H,21,25)/t15-,18+/m0/s1
• InChIKey: BMYKJNMCOPUIIJ-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-[2-(methylsulfanyl)acetyl]piperidin-4-yl]methyl}naphthalene-1-carboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-[2-(methylsulfanyl)acetyl]piperidin-4-yl]methyl}naphthalene-1-carboxamide
• 别名: N-({(3S*,4S*)-3-hydroxy-1-[(methylthio)acetyl]piperidin-4-yl}methyl)-1-naphthamide

理论计算性质

JChem

• Acid pKa: 14.464887
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3315676
• LogD (pH = 7.4): 1.3315679
• Log P: 1.3315679
• 摩尔折射率: 104.7665 cm^3
• 极化性: 41.400978 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.4
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5