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

• ChemBase编号: 531897
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C20H24N2O2S/c1-14-6-7-18(21-13-14)20(24)8-10-22(11-9-20)19(23)17-12-15-4-2-3-5-16(15)25-17/h6-7,12-13,24H,2-5,8-11H2,1H3
• InChIKey: VILSIEOSHLAQKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.39756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.298124
• LogD (pH = 7.4): 3.4149804
• Log P: 3.416714
• 摩尔折射率: 99.9788 cm^3
• 极化性: 37.866035 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: 2.75
• LOG S: -4.15
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2