2-{4-[(4-cyano-4-phenylpiperidin-1-yl)methyl]phenoxy}propanoic acid

• ChemBase编号: 823163
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: C1(C#N)(CCN(Cc2ccc(OC(C(=O)O)C)cc2)CC1)c1ccccc1
• Canonical SMILES: CC(C(=O)O)Oc1ccc(cc1)CN1CCC(CC1)(C#N)c1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-17(21(25)26)27-20-9-7-18(8-10-20)15-24-13-11-22(16-23,12-14-24)19-5-3-2-4-6-19/h2-10,17H,11-15H2,1H3,(H,25,26)
• InChIKey: JUTWYLUIILPASM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-cyano-4-phenylpiperidin-1-yl)methyl]phenoxy}propanoic acid
• IUPAC传统名: 2-{4-[(4-cyano-4-phenylpiperidin-1-yl)methyl]phenoxy}propanoic acid
• 别名: 2-{4-[(4-cyano-4-phenylpiperidin-1-yl)methyl]phenoxy}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.2509527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89517796
• LogD (pH = 7.4): 0.8088533
• Log P: 0.8937578
• 摩尔折射率: 103.5996 cm^3
• 极化性: 40.156036 Å^3
• 极化表面积: 73.56 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: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -6.24
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 6