3-(5-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 554294
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(Cc2scc(C#CCO)c2)CC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H23N3OS/c1-15-4-2-6-19-20(15)23-21(22-19)17-7-9-24(10-8-17)13-18-12-16(14-26-18)5-3-11-25/h2,4,6,12,14,17,25H,7-11,13H2,1H3,(H,22,23)
• InChIKey: ZZWMIAZLRQUDDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 12.841489
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.003963912
• LogD (pH = 7.4): 2.2173219
• Log P: 3.7264647
• 摩尔折射率: 104.127 cm^3
• 极化性: 41.46095 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -3.38
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5