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

• ChemBase编号: 484508
• 分子式: C18H26N2OS
• 平均质量: 318.47684
• 单一同位素质量: 318.17658446
• SMILES: N1(Cc2sc(C#CCO)cc2)C(CN2CCCC2)CCCC1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CCCCC1CN1CCCC1
• InChI: InChI=1S/C18H26N2OS/c21-13-5-7-17-8-9-18(22-17)15-20-12-2-1-6-16(20)14-19-10-3-4-11-19/h8-9,16,21H,1-4,6,10-15H2
• InChIKey: WBZZKAYIOQLGRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7610048
• LogD (pH = 7.4): 0.7767209
• Log P: 3.0010328
• 摩尔折射率: 91.0948 cm^3
• 极化性: 35.87308 Å^3
• 极化表面积: 26.71 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: 3.03
• LOG S: -3.1
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6