N-{2-[(4-chlorophenyl)methoxy]ethyl}-1-cyclopropanecarbonylpiperidine-4-carboxamide

• ChemBase编号: 371501
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: C(=O)(N1CCC(C(=O)NCCOCc2ccc(Cl)cc2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NCCOCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN2O3/c20-17-5-1-14(2-6-17)13-25-12-9-21-18(23)15-7-10-22(11-8-15)19(24)16-3-4-16/h1-2,5-6,15-16H,3-4,7-13H2,(H,21,23)
• InChIKey: SYNZULKMKVBOSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-1-cyclopropanecarbonylpiperidine-4-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-1-cyclopropanecarbonylpiperidine-4-carboxamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-1-(cyclopropylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.934183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9682461
• LogD (pH = 7.4): 1.9682463
• Log P: 1.9682465
• 摩尔折射率: 97.2202 cm^3
• 极化性: 37.808517 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.52
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7