2-[4-(cyclopropylmethoxy)phenyl]-2-[4-(pyridin-4-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 319282
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(C(=O)O)c2ccc(OCC3CC3)cc2)CCC(CC1)c1ccncc1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)OCC1CC1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C22H26N2O3/c25-22(26)21(19-3-5-20(6-4-19)27-15-16-1-2-16)24-13-9-18(10-14-24)17-7-11-23-12-8-17/h3-8,11-12,16,18,21H,1-2,9-10,13-15H2,(H,25,26)
• InChIKey: TXLDNSJSLGMSTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclopropylmethoxy)phenyl]-2-[4-(pyridin-4-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: [4-(cyclopropylmethoxy)phenyl][4-(pyridin-4-yl)piperidin-1-yl]acetic acid
• 别名: [4-(cyclopropylmethoxy)phenyl](4-pyridin-4-ylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.1302112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31000885
• LogD (pH = 7.4): 0.54455936
• Log P: 0.5403691
• 摩尔折射率: 103.4645 cm^3
• 极化性: 40.45107 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.21
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7