N-[(2,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 700274
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(cc(cc2)OC)OC)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C18H26N2O5/c1-23-9-8-20-12-14(5-7-17(20)21)18(22)19-11-13-4-6-15(24-2)10-16(13)25-3/h4,6,10,14H,5,7-9,11-12H2,1-3H3,(H,19,22)
• InChIKey: PHWHDRUDTDPGLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• 别名: N-(2,4-dimethoxybenzyl)-1-(2-methoxyethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.203007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24617584
• LogD (pH = 7.4): 0.24617593
• Log P: 0.24617593
• 摩尔折射率: 93.1429 cm^3
• 极化性: 36.20153 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: 1.17
• LOG S: -1.53
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5