methyl 4-({3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}methyl)benzoate

• ChemBase编号: 630964
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(c2c(C)cccc2)CCN(C2CN(Cc3ccc(C(=O)OC)cc3)CCC2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C25H33N3O2/c1-20-6-3-4-8-24(20)28-16-14-27(15-17-28)23-7-5-13-26(19-23)18-21-9-11-22(12-10-21)25(29)30-2/h3-4,6,8-12,23H,5,7,13-19H2,1-2H3
• InChIKey: QLFGVQRIYTUAGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}methyl)benzoate
• 别名: methyl 4-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}methyl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3681281
• LogD (pH = 7.4): 3.1208582
• Log P: 4.65399
• 摩尔折射率: 123.4461 cm^3
• 极化性: 47.27106 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: 4
• 质子供体: 0
• Log P: 4.38
• LOG S: -3.62
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5