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

• ChemBase编号: 326135
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CC2CCN(CC2)C(C)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C22H32N2O3/c1-16(2)23-12-9-17(10-13-23)14-21(25)24-11-3-4-20(15-24)18-5-7-19(8-6-18)22(26)27/h5-8,16-17,20H,3-4,9-15H2,1-2H3,(H,26,27)
• InChIKey: MDNVDVBWONFERM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.067276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12971357
• LogD (pH = 7.4): 0.13838798
• Log P: 0.14068846
• 摩尔折射率: 107.6929 cm^3
• 极化性: 41.548992 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: 3.71
• LOG S: -5.08
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5