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

• ChemBase编号: 655677
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(scc(C#CCO)c1)CN1CCC(Cn2cncc2)CC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C17H21N3OS/c21-9-1-2-16-10-17(22-13-16)12-19-6-3-15(4-7-19)11-20-8-5-18-14-20/h5,8,10,13-15,21H,3-4,6-7,9,11-12H2
• InChIKey: WZXNRCMWOLBQCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.091496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5723484
• LogD (pH = 7.4): 0.46784884
• Log P: 1.9097074
• 摩尔折射率: 88.1289 cm^3
• 极化性: 34.02954 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -1.92
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6