4-{2-chloro-4-[(2-methoxyethyl)carbamoyl]phenoxy}-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 612896
• 分子式: C18H26ClN3O4
• 平均质量: 383.86974
• 单一同位素质量: 383.16118401
• SMILES: C(=O)(N1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1)N(C)C
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C18H26ClN3O4/c1-21(2)18(24)22-9-6-14(7-10-22)26-16-5-4-13(12-15(16)19)17(23)20-8-11-25-3/h4-5,12,14H,6-11H2,1-3H3,(H,20,23)
• InChIKey: IZFGUEKVGPJGID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-chloro-4-[(2-methoxyethyl)carbamoyl]phenoxy}-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-{2-chloro-4-[(2-methoxyethyl)carbamoyl]phenoxy}-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-(2-chloro-4-{[(2-methoxyethyl)amino]carbonyl}phenoxy)-N,N-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.659842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81446683
• LogD (pH = 7.4): 0.81446713
• Log P: 0.81446713
• 摩尔折射率: 100.537 cm^3
• 极化性: 38.373505 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.77
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6