N-[4-(ethylcarbamoyl)-2-methylphenyl]-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 791563
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(N1C(CN2CCOCC2)CCCC1)Nc1c(cc(C(=O)NCC)cc1)C
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)C)NC(=O)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C21H32N4O3/c1-3-22-20(26)17-7-8-19(16(2)14-17)23-21(27)25-9-5-4-6-18(25)15-24-10-12-28-13-11-24/h7-8,14,18H,3-6,9-13,15H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: LZXFXJBPRUZVBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(ethylcarbamoyl)-2-methylphenyl]-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-[4-(ethylcarbamoyl)-2-methylphenyl]-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• 别名: N-{4-[(ethylamino)carbonyl]-2-methylphenyl}-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.922894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.67301315
• LogD (pH = 7.4): 1.8848019
• Log P: 1.9795858
• 摩尔折射率: 112.0618 cm^3
• 极化性: 41.968403 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.16
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5