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

• ChemBase编号: 784617
• 分子式: C23H22N2OS
• 平均质量: 374.49858
• 单一同位素质量: 374.14528433
• SMILES: N1(CC(c2cc(ncc2)c2ccccc2)CC1)Cc1scc(C#CCO)c1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC(C1)c1ccnc(c1)c1ccccc1
• InChI: InChI=1S/C23H22N2OS/c26-12-4-5-18-13-22(27-17-18)16-25-11-9-21(15-25)20-8-10-24-23(14-20)19-6-2-1-3-7-19/h1-3,6-8,10,13-14,17,21,26H,9,11-12,15-16H2
• InChIKey: LUVIDDSYDRGNSM-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-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[3-(2-phenylpyridin-4-yl)pyrrolidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[3-(2-phenylpyridin-4-yl)pyrrolidin-1-yl]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8921968
• LogD (pH = 7.4): 2.3449154
• Log P: 4.253996
• 摩尔折射率: 108.6533 cm^3
• 极化性: 43.620365 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