[3-(3-methoxypropyl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 512900
• 分子式: C19H29NO3S
• 平均质量: 351.50346
• 单一同位素质量: 351.18681479
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CCCOC)scc2c1CCCC2
• Canonical SMILES: COCCCC1(CO)CCCN(C1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C19H29NO3S/c1-23-11-5-9-19(14-21)8-4-10-20(13-19)18(22)17-16-7-3-2-6-15(16)12-24-17/h12,21H,2-11,13-14H2,1H3
• InChIKey: MBIIPAAYGCYBIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3-methoxypropyl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(3-methoxypropyl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]methanol
• 别名: [3-(3-methoxypropyl)-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.070326
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0445275
• LogD (pH = 7.4): 3.0445278
• Log P: 3.0445278
• 摩尔折射率: 97.9702 cm^3
• 极化性: 37.31816 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.86
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6