methyl 4-[2-chloro-4-(cyclopentylcarbamoyl)phenoxy]piperidine-1-carboxylate

• ChemBase编号: 629725
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: N1(C(=O)OC)CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: COC(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C19H25ClN2O4/c1-25-19(24)22-10-8-15(9-11-22)26-17-7-6-13(12-16(17)20)18(23)21-14-4-2-3-5-14/h6-7,12,14-15H,2-5,8-11H2,1H3,(H,21,23)
• InChIKey: BWZJIKMMTMUJSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-chloro-4-(cyclopentylcarbamoyl)phenoxy]piperidine-1-carboxylate
• IUPAC传统名: methyl 4-[2-chloro-4-(cyclopentylcarbamoyl)phenoxy]piperidine-1-carboxylate
• 别名: methyl 4-{2-chloro-4-[(cyclopentylamino)carbonyl]phenoxy}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.789038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7216287
• LogD (pH = 7.4): 2.7216291
• Log P: 2.7216291
• 摩尔折射率: 99.0602 cm^3
• 极化性: 38.334084 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.71
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5