1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 448782
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C20H24N2O2S/c1-14-4-5-17-15(11-14)12-18(25-17)19(23)22-9-6-20(24,7-10-22)16-3-2-8-21-13-16/h2-3,8,12-14,24H,4-7,9-11H2,1H3
• InChIKey: DKHOSYMVHTXUPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)carbonyl]-4-(3-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.785528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.749981
• LogD (pH = 7.4): 2.8037198
• Log P: 2.8044612
• 摩尔折射率: 99.8582 cm^3
• 极化性: 37.94026 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.17
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2