4-{1-[2-(1-ethylpiperidin-4-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 495923
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CC2CCN(CC2)CC)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H30N2O3/c1-2-22-12-9-16(10-13-22)14-20(24)23-11-3-4-19(15-23)17-5-7-18(8-6-17)21(25)26/h5-8,16,19H,2-4,9-15H2,1H3,(H,25,26)
• InChIKey: IRJYNRKXMDNAGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(1-ethylpiperidin-4-yl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[2-(1-ethylpiperidin-4-yl)acetyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[(1-ethylpiperidin-4-yl)acetyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28576747
• LogD (pH = 7.4): -0.28085184
• Log P: -0.27627334
• 摩尔折射率: 103.2741 cm^3
• 极化性: 39.708008 Å^3
• 极化表面积: 60.85 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: 3.36
• LOG S: -4.68
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5