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

• ChemBase编号: 394506
• 分子式: C25H24N2O
• 平均质量: 368.47086
• 单一同位素质量: 368.1888634
• SMILES: N1(CC(c2cc(ncc2)c2ccccc2)CC1)Cc1ccc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCC(C1)c1ccnc(c1)c1ccccc1
• InChI: InChI=1S/C25H24N2O/c28-16-4-5-20-8-10-21(11-9-20)18-27-15-13-24(19-27)23-12-14-26-25(17-23)22-6-2-1-3-7-22/h1-3,6-12,14,17,24,28H,13,15-16,18-19H2
• InChIKey: QBENRMNFPWBMIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.94
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.94314563
• LogD (pH = 7.4): 2.3096256
• Log P: 4.3411145
• 摩尔折射率: 111.7634 cm^3
• 极化性: 45.047977 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
• Acid pKa: 14.118
• 质子受体: 3