N-(2,5-dimethoxyphenyl)-4-{2-[(2-methoxyethyl)carbamoyl]ethyl}piperidine-1-carboxamide

• ChemBase编号: 323700
• 分子式: C20H31N3O5
• 平均质量: 393.47724
• 单一同位素质量: 393.22637111
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCCOC)Nc1cc(ccc1OC)OC
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)C(=O)Nc1cc(OC)ccc1OC
• InChI: InChI=1S/C20H31N3O5/c1-26-13-10-21-19(24)7-4-15-8-11-23(12-9-15)20(25)22-17-14-16(27-2)5-6-18(17)28-3/h5-6,14-15H,4,7-13H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: VQEKTCSXRLFIJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethoxyphenyl)-4-{2-[(2-methoxyethyl)carbamoyl]ethyl}piperidine-1-carboxamide
• IUPAC传统名: N-(2,5-dimethoxyphenyl)-4-{2-[(2-methoxyethyl)carbamoyl]ethyl}piperidine-1-carboxamide
• 别名: N-(2,5-dimethoxyphenyl)-4-{3-[(2-methoxyethyl)amino]-3-oxopropyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.652229
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0854586
• LogD (pH = 7.4): 1.0854359
• Log P: 1.085459
• 摩尔折射率: 107.6379 cm^3
• 极化性: 41.011738 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -3.61
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 6