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

• ChemBase编号: 371129
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: c1(C(=O)N2C[C@H]([C@H](CNC(=O)C(C)C)CC2)O)c2c(sc1)CCCC2
• Canonical SMILES: O=C(C(C)C)NC[C@@H]1CCN(C[C@H]1O)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C19H28N2O3S/c1-12(2)18(23)20-9-13-7-8-21(10-16(13)22)19(24)15-11-25-17-6-4-3-5-14(15)17/h11-13,16,22H,3-10H2,1-2H3,(H,20,23)/t13-,16+/m0/s1
• InChIKey: IOKIEZYAKJEZNP-XJKSGUPXSA-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-3-carbonyl)piperidin-4-yl]methyl}-2-methylpropanamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]methyl}-2-methylpropanamide
• 别名: N-{[(3S*,4S*)-3-hydroxy-1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)piperidin-4-yl]methyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.460961
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.337174
• LogD (pH = 7.4): 2.3371742
• Log P: 2.3371742
• 摩尔折射率: 99.5636 cm^3
• 极化性: 37.853024 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: 1.34
• LOG S: -3.0
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4