3-(5-{[3-(2-phenylpyridin-4-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase编号: 371500
• 分子式: C23H22N2OS
• 平均质量: 374.49858
• 单一同位素质量: 374.14528433
• SMILES: s1c(ccc1C#CCO)CN1CC(c2cc(ncc2)c2ccccc2)CC1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CCC(C1)c1ccnc(c1)c1ccccc1
• InChI: InChI=1S/C23H22N2OS/c26-14-4-7-21-8-9-22(27-21)17-25-13-11-20(16-25)19-10-12-24-23(15-19)18-5-2-1-3-6-18/h1-3,5-6,8-10,12,15,20,26H,11,13-14,16-17H2
• InChIKey: SWUFLDQGCWHWEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.009588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0606294
• LogD (pH = 7.4): 2.5757713
• Log P: 4.386435
• 摩尔折射率: 108.4374 cm^3
• 极化性: 43.63093 Å^3
• 极化表面积: 36.36 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: 3.23
• LOG S: -3.68
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6