ethyl 4-(2-chloro-4-{[2-(dimethylamino)ethyl]carbamoyl}phenoxy)piperidine-1-carboxylate

• ChemBase编号: 366633
• 分子式: C19H28ClN3O4
• 平均质量: 397.89632
• 单一同位素质量: 397.17683407
• SMILES: N1(C(=O)OCC)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C
• InChI: InChI=1S/C19H28ClN3O4/c1-4-26-19(25)23-10-7-15(8-11-23)27-17-6-5-14(13-16(17)20)18(24)21-9-12-22(2)3/h5-6,13,15H,4,7-12H2,1-3H3,(H,21,24)
• InChIKey: GMIXMEJNSLZMJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-chloro-4-{[2-(dimethylamino)ethyl]carbamoyl}phenoxy)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-chloro-4-{[2-(dimethylamino)ethyl]carbamoyl}phenoxy)piperidine-1-carboxylate
• 别名: ethyl 4-[2-chloro-4-({[2-(dimethylamino)ethyl]amino}carbonyl)phenoxy]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.673978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1453993
• LogD (pH = 7.4): 0.60317725
• Log P: 1.7423797
• 摩尔折射率: 105.4147 cm^3
• 极化性: 40.579082 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -4.07
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8