1-(1-{[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 605453
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(C(=O)N2CCC(Cn3nnc(c3)C(O)C)CC2)scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)N1CCC(CC1)Cn1nnc(c1)C(O)C
• InChI: InChI=1S/C19H26N4O2S/c1-13(24)17-11-23(21-20-17)10-14-6-8-22(9-7-14)19(25)18-16-5-3-2-4-15(16)12-26-18/h11-14,24H,2-10H2,1H3
• InChIKey: UEKIPZNSKYRNTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 1-(1-{[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 1-(1-{[1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 13.818934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8367267
• LogD (pH = 7.4): 2.8367274
• Log P: 2.8367276
• 摩尔折射率: 113.6889 cm^3
• 极化性: 38.412582 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.94
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4