4-[2-(dimethylamino)ethoxy]-N-[2-methoxy-5-(methylcarbamoyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 400089
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: C(=O)(N1CCC(CC1)OCCN(C)C)Nc1cc(C(=O)NC)ccc1OC
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)N1CCC(CC1)OCCN(C)C)OC
• InChI: InChI=1S/C19H30N4O4/c1-20-18(24)14-5-6-17(26-4)16(13-14)21-19(25)23-9-7-15(8-10-23)27-12-11-22(2)3/h5-6,13,15H,7-12H2,1-4H3,(H,20,24)(H,21,25)
• InChIKey: AIMVKPMQZYWLRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)ethoxy]-N-[2-methoxy-5-(methylcarbamoyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-[2-(dimethylamino)ethoxy]-N-[2-methoxy-5-(methylcarbamoyl)phenyl]piperidine-1-carboxamide
• 别名: 4-[2-(dimethylamino)ethoxy]-N-{2-methoxy-5-[(methylamino)carbonyl]phenyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.703746
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9077818
• LogD (pH = 7.4): -1.2577631
• Log P: 0.2212385
• 摩尔折射率: 106.324 cm^3
• 极化性: 39.78967 Å^3
• 极化表面积: 83.14 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: 2
• Log P: -0.44
• LOG S: -2.89
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7