[(3S,5R)-1-(1-benzothiophene-2-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol

• ChemBase编号: 663520
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: c1(C(=O)N2C[C@H](C[C@@H](C2)CO)CN(CCOC)C)sc2c(c1)cccc2
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)c1cc2c(s1)cccc2)C
• InChI: InChI=1S/C20H28N2O3S/c1-21(7-8-25-2)11-15-9-16(14-23)13-22(12-15)20(24)19-10-17-5-3-4-6-18(17)26-19/h3-6,10,15-16,23H,7-9,11-14H2,1-2H3/t15-,16+/m1/s1
• InChIKey: FNLYXCUJRLJBTL-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(1-benzothiophene-2-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(1-benzothiophene-2-carbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-1-(1-benzothien-2-ylcarbonyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5588094
• LogD (pH = 7.4): -0.07136548
• Log P: 1.7315415
• 摩尔折射率: 105.5693 cm^3
• 极化性: 41.708717 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -3.13
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7