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

• ChemBase编号: 421953
• 分子式: C18H26ClN3O4
• 平均质量: 383.86974
• 单一同位素质量: 383.16118401
• SMILES: N1(C(=O)OC)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: COC(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C
• InChI: InChI=1S/C18H26ClN3O4/c1-21(2)11-8-20-17(23)13-4-5-16(15(19)12-13)26-14-6-9-22(10-7-14)18(24)25-3/h4-5,12,14H,6-11H2,1-3H3,(H,20,23)
• InChIKey: MOFPPSNBDJEBMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(2-chloro-4-{[2-(dimethylamino)ethyl]carbamoyl}phenoxy)piperidine-1-carboxylate
• IUPAC传统名: methyl 4-(2-chloro-4-{[2-(dimethylamino)ethyl]carbamoyl}phenoxy)piperidine-1-carboxylate
• 别名: methyl 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): -1.5022073
• LogD (pH = 7.4): 0.24636929
• Log P: 1.3855717
• 摩尔折射率: 100.6661 cm^3
• 极化性: 38.74741 Å^3
• 极化表面积: 71.11 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: 1.77
• LOG S: -3.51
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7