N-[3-(ethylcarbamoyl)phenyl]-3-(pyridin-2-ylmethoxy)piperidine-1-carboxamide

• ChemBase编号: 744569
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CC(OCc2ncccc2)CCC1)Nc1cc(C(=O)NCC)ccc1
• Canonical SMILES: CCNC(=O)c1cccc(c1)NC(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C21H26N4O3/c1-2-22-20(26)16-7-5-9-17(13-16)24-21(27)25-12-6-10-19(14-25)28-15-18-8-3-4-11-23-18/h3-5,7-9,11,13,19H,2,6,10,12,14-15H2,1H3,(H,22,26)(H,24,27)
• InChIKey: OFDNURMCSOCQKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(ethylcarbamoyl)phenyl]-3-(pyridin-2-ylmethoxy)piperidine-1-carboxamide
• IUPAC传统名: N-[3-(ethylcarbamoyl)phenyl]-3-(pyridin-2-ylmethoxy)piperidine-1-carboxamide
• 别名: N-{3-[(ethylamino)carbonyl]phenyl}-3-(pyridin-2-ylmethoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.042144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7546091
• LogD (pH = 7.4): 1.7626443
• Log P: 1.7627487
• 摩尔折射率: 108.303 cm^3
• 极化性: 40.731133 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -1.63
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6