2-(1-{1-[(2-methyl-1-benzothiophen-3-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 551846
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(c(sc2c1cccc2)C)CN1CCC(n2nnc(c2)CCO)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)Cc1c(C)sc2c1cccc2
• InChI: InChI=1S/C19H24N4OS/c1-14-18(17-4-2-3-5-19(17)25-14)13-22-9-6-16(7-10-22)23-12-15(8-11-24)20-21-23/h2-5,12,16,24H,6-11,13H2,1H3
• InChIKey: CADLBIYOEIYSMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[(2-methyl-1-benzothiophen-3-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{1-[(2-methyl-1-benzothiophen-3-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-(1-{1-[(2-methyl-1-benzothien-3-yl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.52424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5041618
• LogD (pH = 7.4): 0.876205
• Log P: 2.8445296
• 摩尔折射率: 112.7716 cm^3
• 极化性: 39.76413 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.49
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5