N-{[(3S,4S)-3-hydroxy-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]methyl}-2-methoxyacetamide

• ChemBase编号: 610498
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N1C[C@H]([C@H](CNC(=O)COC)CC1)O
• Canonical SMILES: COCC(=O)NC[C@@H]1CCN(C[C@H]1O)C(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C18H26N2O4S/c1-24-11-17(22)19-9-13-6-7-20(10-14(13)21)18(23)16-8-12-4-2-3-5-15(12)25-16/h8,13-14,21H,2-7,9-11H2,1H3,(H,19,22)/t13-,14+/m0/s1
• InChIKey: YKECBRNBGIDEAY-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]methyl}-2-methoxyacetamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]methyl}-2-methoxyacetamide
• 别名: N-{[(3S*,4S*)-3-hydroxy-1-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)piperidin-4-yl]methyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 14.309465
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0519699
• LogD (pH = 7.4): 1.0519699
• Log P: 1.05197
• 摩尔折射率: 96.5997 cm^3
• 极化性: 36.755844 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.31
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5