N-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 414785
• 分子式: C19H27ClN2O2
• 平均质量: 350.88288
• 单一同位素质量: 350.17610579
• SMILES: C(=O)(NC1(c2ccc(cc2)Cl)CCC1)C1CN(CCC1)CCOC
• Canonical SMILES: COCCN1CCCC(C1)C(=O)NC1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H27ClN2O2/c1-24-13-12-22-11-2-4-15(14-22)18(23)21-19(9-3-10-19)16-5-7-17(20)8-6-16/h5-8,15H,2-4,9-14H2,1H3,(H,21,23)
• InChIKey: YEQDISJCJKLNSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: N-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.355716
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19168557
• LogD (pH = 7.4): 1.4487274
• Log P: 2.9513652
• 摩尔折射率: 97.0976 cm^3
• 极化性: 38.09754 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.58
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6