N-{1-[(4-chlorophenyl)methyl]cyclopropyl}-1-(2-methoxyacetyl)piperidine-4-carboxamide

• ChemBase编号: 622493
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: C1(NC(=O)C2CCN(C(=O)COC)CC2)(CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NC1(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN2O3/c1-25-13-17(23)22-10-6-15(7-11-22)18(24)21-19(8-9-19)12-14-2-4-16(20)5-3-14/h2-5,15H,6-13H2,1H3,(H,21,24)
• InChIKey: OFMGJWXPXGPDPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]cyclopropyl}-1-(2-methoxyacetyl)piperidine-4-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]cyclopropyl}-1-(2-methoxyacetyl)piperidine-4-carboxamide
• 别名: N-[1-(4-chlorobenzyl)cyclopropyl]-1-(methoxyacetyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.804113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7392983
• LogD (pH = 7.4): 1.7392986
• Log P: 1.7392986
• 摩尔折射率: 97.0867 cm^3
• 极化性: 37.812042 Å^3
• 极化表面积: 58.64 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: 1.84
• LOG S: -3.43
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6