3-(5-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 362618
• 分子式: C21H26N2OS
• 平均质量: 354.50894
• 单一同位素质量: 354.17658446
• SMILES: c1(scc(C#CCO)c1)CN(Cc1cnccc1)C1CCCCCC1
• Canonical SMILES: OCC#Cc1csc(c1)CN(C1CCCCCC1)Cc1cccnc1
• InChI: InChI=1S/C21H26N2OS/c24-12-6-8-18-13-21(25-17-18)16-23(15-19-7-5-11-22-14-19)20-9-3-1-2-4-10-20/h5,7,11,13-14,17,20,24H,1-4,9-10,12,15-16H2
• InChIKey: GSEBEUAEEVQPPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[cycloheptyl(pyridin-3-ylmethyl)amino]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091498
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0232223
• LogD (pH = 7.4): 2.5526462
• Log P: 4.284658
• 摩尔折射率: 102.0093 cm^3
• 极化性: 40.077553 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -2.29
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7