4-{1-[4-(piperidin-1-yl)butanoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 669757
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCCN2CCCCC2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CCCN1CCCCC1
• InChI: InChI=1S/C21H30N2O3/c24-20(7-5-14-22-12-2-1-3-13-22)23-15-4-6-19(16-23)17-8-10-18(11-9-17)21(25)26/h8-11,19H,1-7,12-16H2,(H,25,26)
• InChIKey: XTTCSZSZZFEJAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0672603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.051513504
• LogD (pH = 7.4): -0.042301256
• Log P: -0.04032795
• 摩尔折射率: 103.2495 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.89
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6