2-(3-{2-[4-(trifluoromethyl)phenyl]pyridin-4-yl}pyrrolidin-1-yl)acetic acid

• ChemBase编号: 401266
• 分子式: C18H17F3N2O2
• 平均质量: 350.3349896
• 单一同位素质量: 350.12421245
• SMILES: C(c1ccc(c2cc(C3CN(CC(=O)O)CC3)ccn2)cc1)(F)(F)F
• Canonical SMILES: OC(=O)CN1CCC(C1)c1ccnc(c1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O2/c19-18(20,21)15-3-1-12(2-4-15)16-9-13(5-7-22-16)14-6-8-23(10-14)11-17(24)25/h1-5,7,9,14H,6,8,10-11H2,(H,24,25)
• InChIKey: QMTBDHILHVDXTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{2-[4-(trifluoromethyl)phenyl]pyridin-4-yl}pyrrolidin-1-yl)acetic acid
• IUPAC传统名: (3-{2-[4-(trifluoromethyl)phenyl]pyridin-4-yl}pyrrolidin-1-yl)acetic acid
• 别名: (3-{2-[4-(trifluoromethyl)phenyl]pyridin-4-yl}pyrrolidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.4707086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5063261
• LogD (pH = 7.4): 0.53438485
• Log P: 0.5341482
• 摩尔折射率: 86.7613 cm^3
• 极化性: 33.644135 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -4.86
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4