methyl 3-(2-{[(2,4-dimethoxyphenyl)methyl]carbamoyl}ethyl)piperidine-1-carboxylate

• ChemBase编号: 523186
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: N1(C(=O)OC)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)C(=O)OC
• InChI: InChI=1S/C19H28N2O5/c1-24-16-8-7-15(17(11-16)25-2)12-20-18(22)9-6-14-5-4-10-21(13-14)19(23)26-3/h7-8,11,14H,4-6,9-10,12-13H2,1-3H3,(H,20,22)
• InChIKey: DEGKXEZCWIHPNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-{[(2,4-dimethoxyphenyl)methyl]carbamoyl}ethyl)piperidine-1-carboxylate
• IUPAC传统名: methyl 3-(2-{[(2,4-dimethoxyphenyl)methyl]carbamoyl}ethyl)piperidine-1-carboxylate
• 别名: methyl 3-{3-[(2,4-dimethoxybenzyl)amino]-3-oxopropyl}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.331398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6464534
• LogD (pH = 7.4): 1.6464535
• Log P: 1.6464535
• 摩尔折射率: 97.6218 cm^3
• 极化性: 38.03524 Å^3
• 极化表面积: 77.1 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: 1.19
• LOG S: -2.87
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8