2-(4-methylpentyl)-4-[4-(4-methylpiperazin-1-yl)benzoyl]morpholine

• ChemBase编号: 696991
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(=O)c2ccc(N3CCN(CC3)C)cc2)CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1ccc(cc1)N1CCN(CC1)C)C
• InChI: InChI=1S/C22H35N3O2/c1-18(2)5-4-6-21-17-25(15-16-27-21)22(26)19-7-9-20(10-8-19)24-13-11-23(3)12-14-24/h7-10,18,21H,4-6,11-17H2,1-3H3
• InChIKey: ADMKRIVCIWDDGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpentyl)-4-[4-(4-methylpiperazin-1-yl)benzoyl]morpholine
• IUPAC传统名: 2-(4-methylpentyl)-4-[4-(4-methylpiperazin-1-yl)benzoyl]morpholine
• 别名: 2-(4-methylpentyl)-4-[4-(4-methyl-1-piperazinyl)benzoyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3258257
• LogD (pH = 7.4): 3.047956
• Log P: 3.5677238
• 摩尔折射率: 111.7774 cm^3
• 极化性: 42.683205 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.62
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5