methyl 4-{4-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperazin-1-yl}benzoate

• ChemBase编号: 785161
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(c2ccc(C(=O)OC)cc2)CCN(CC(CN2CCOCC2)(C)C)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C21H33N3O3/c1-21(2,17-23-12-14-27-15-13-23)16-22-8-10-24(11-9-22)19-6-4-18(5-7-19)20(25)26-3/h4-7H,8-17H2,1-3H3
• InChIKey: RCJNGLDPOWPABD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperazin-1-yl}benzoate
• 别名: methyl 4-{4-[2,2-dimethyl-3-(4-morpholinyl)propyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• Log P: 2.7636652
• 摩尔折射率: 109.2803 cm^3
• 极化性: 42.113598 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.71528155
• LogD (pH = 7.4): 1.6173977
• 里宾斯基五规则: true

Provided by Chembridge

• Log P: 2.76
• LOG S: -3.29
• 极化表面积: 45.25 Å^2
• 质子受体: 5
• 质子供体: 0
• 可自由旋转的化学键: 7