3-{4-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenyl}propanoic acid

• ChemBase编号: 597750
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: n1c(c2ccc(cc2)CCC(=O)O)ccc(CN2CCCC2)c1
• Canonical SMILES: OC(=O)CCc1ccc(cc1)c1ccc(cn1)CN1CCCC1
• InChI: InChI=1S/C19H22N2O2/c22-19(23)10-6-15-3-7-17(8-4-15)18-9-5-16(13-20-18)14-21-11-1-2-12-21/h3-5,7-9,13H,1-2,6,10-12,14H2,(H,22,23)
• InChIKey: IIDCJQWSBDXLJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenyl}propanoic acid
• IUPAC传统名: 3-{4-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenyl}propanoic acid
• 别名: 3-{4-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenyl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.031025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.477205
• LogD (pH = 7.4): 0.4813178
• Log P: 0.48583978
• 摩尔折射率: 90.6576 cm^3
• 极化性: 36.440754 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -5.43
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6