1-[4-(piperidin-1-ylmethyl)benzoyl]azetidine-2-carboxylic acid

• ChemBase编号: 844449
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)c2ccc(CN3CCCCC3)cc2)C(CC1)C(=O)O
• Canonical SMILES: O=C(N1CCC1C(=O)O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C17H22N2O3/c20-16(19-11-8-15(19)17(21)22)14-6-4-13(5-7-14)12-18-9-2-1-3-10-18/h4-7,15H,1-3,8-12H2,(H,21,22)
• InChIKey: UWHCPMDHVSPLOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(piperidin-1-ylmethyl)benzoyl]azetidine-2-carboxylic acid
• IUPAC传统名: 1-[4-(piperidin-1-ylmethyl)benzoyl]azetidine-2-carboxylic acid
• 别名: 1-[4-(1-piperidinylmethyl)benzoyl]-2-azetidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2209713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0910658
• LogD (pH = 7.4): -1.0992876
• Log P: -1.0900562
• 摩尔折射率: 84.3408 cm^3
• 极化性: 32.161636 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -2.9
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4