1-{4-[(dipropylamino)methyl]benzoyl}piperidine-3-carboxylic acid

• ChemBase编号: 645358
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)c2ccc(CN(CCC)CCC)cc2)CC(C(=O)O)CCC1
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)N1CCCC(C1)C(=O)O)CCC
• InChI: InChI=1S/C20H30N2O3/c1-3-11-21(12-4-2)14-16-7-9-17(10-8-16)19(23)22-13-5-6-18(15-22)20(24)25/h7-10,18H,3-6,11-15H2,1-2H3,(H,24,25)
• InChIKey: KSCISWKCWVXRKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(dipropylamino)methyl]benzoyl}piperidine-3-carboxylic acid
• IUPAC传统名: 1-{4-[(dipropylamino)methyl]benzoyl}piperidine-3-carboxylic acid
• 别名: 1-{4-[(dipropylamino)methyl]benzoyl}piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7152178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46380627
• LogD (pH = 7.4): 0.46780637
• Log P: 0.46878323
• 摩尔折射率: 100.2456 cm^3
• 极化性: 38.403492 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.46
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 8