1-(2-{[(2-chlorophenyl)methyl]carbamoyl}ethyl)-3-ethylpiperidine-3-carboxylic acid

• ChemBase编号: 724538
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: C1(C(=O)O)(CN(CCC(=O)NCc2c(Cl)cccc2)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)CCC(=O)NCc1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C18H25ClN2O3/c1-2-18(17(23)24)9-5-10-21(13-18)11-8-16(22)20-12-14-6-3-4-7-15(14)19/h3-4,6-7H,2,5,8-13H2,1H3,(H,20,22)(H,23,24)
• InChIKey: JMAAGSXOUBNCGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(2-chlorophenyl)methyl]carbamoyl}ethyl)-3-ethylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-(2-{[(2-chlorophenyl)methyl]carbamoyl}ethyl)-3-ethylpiperidine-3-carboxylic acid
• 别名: 1-{3-[(2-chlorobenzyl)amino]-3-oxopropyl}-3-ethyl-3-piperidinecarboxylic acid

理论计算性质

JChem

• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.5493748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14539665
• LogD (pH = 7.4): 0.14865458
• Log P: 0.14900783
• 摩尔折射率: 94.2383 cm^3
• 极化性: 36.831684 Å^3

Provided by Chembridge

• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.21