4-{5-methoxy-2-[(2-methoxyethyl)carbamoyl]phenoxy}-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 432350
• 分子式: C19H29N3O5
• 平均质量: 379.45066
• 单一同位素质量: 379.21072104
• SMILES: C(=O)(N1CCC(Oc2c(C(=O)NCCOC)ccc(c2)OC)CC1)N(C)C
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)C(=O)N(C)C)OC
• InChI: InChI=1S/C19H29N3O5/c1-21(2)19(24)22-10-7-14(8-11-22)27-17-13-15(26-4)5-6-16(17)18(23)20-9-12-25-3/h5-6,13-14H,7-12H2,1-4H3,(H,20,23)
• InChIKey: SEZKMKAEOGUNDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-methoxy-2-[(2-methoxyethyl)carbamoyl]phenoxy}-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-{5-methoxy-2-[(2-methoxyethyl)carbamoyl]phenoxy}-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-(5-methoxy-2-{[(2-methoxyethyl)amino]carbonyl}phenoxy)-N,N-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.198494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.052750986
• LogD (pH = 7.4): 0.052751135
• Log P: 0.0527512
• 摩尔折射率: 102.1954 cm^3
• 极化性: 38.981037 Å^3
• 极化表面积: 80.34 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: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.8
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7