4-[4-(piperidin-1-ylmethyl)benzamido]oxane-4-carboxylic acid

• ChemBase编号: 661711
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C1(NC(=O)c2ccc(CN3CCCCC3)cc2)(C(=O)O)CCOCC1
• Canonical SMILES: OC(=O)C1(CCOCC1)NC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C19H26N2O4/c22-17(20-19(18(23)24)8-12-25-13-9-19)16-6-4-15(5-7-16)14-21-10-2-1-3-11-21/h4-7H,1-3,8-14H2,(H,20,22)(H,23,24)
• InChIKey: ZUOPPWPMCIVIPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(piperidin-1-ylmethyl)benzamido]oxane-4-carboxylic acid
• IUPAC传统名: 4-[4-(piperidin-1-ylmethyl)benzamido]oxane-4-carboxylic acid
• 别名: 4-{[4-(1-piperidinylmethyl)benzoyl]amino}tetrahydro-2H-pyran-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2359202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2258532
• LogD (pH = 7.4): -1.2339251
• Log P: -1.2247962
• 摩尔折射率: 95.3177 cm^3
• 极化性: 36.548264 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.81
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5