methyl 2-[(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}phenyl)formamido]acetate

• ChemBase编号: 552861
• 分子式: C20H29ClN2O4
• 平均质量: 396.90826
• 单一同位素质量: 396.1815851
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C20H29ClN2O4/c1-20(2,3)13-23-9-7-15(8-10-23)27-17-6-5-14(11-16(17)21)19(25)22-12-18(24)26-4/h5-6,11,15H,7-10,12-13H2,1-4H3,(H,22,25)
• InChIKey: DMGJDOPQXSGZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}phenyl)formamido]acetate
• IUPAC传统名: methyl 2-[(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}phenyl)formamido]acetate
• 别名: methyl N-(3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}benzoyl)glycinate

理论计算性质

JChem

• Acid pKa: 14.614098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5078306
• LogD (pH = 7.4): 1.0020611
• Log P: 2.7669232
• 摩尔折射率: 105.7482 cm^3
• 极化性: 41.26086 Å^3
• 极化表面积: 67.87 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: 3.43
• LOG S: -4.68
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7