1-[1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine

• ChemBase编号: 639374
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: C(=O)(c1c(ccc(c1)OC)OC)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C)OC
• InChI: InChI=1S/C25H33N3O3/c1-19-7-4-5-9-23(19)27-15-13-26(14-16-27)20-8-6-12-28(18-20)25(29)22-17-21(30-2)10-11-24(22)31-3/h4-5,7,9-11,17,20H,6,8,12-16,18H2,1-3H3
• InChIKey: DZTZPGKXRFYAHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 1-[1-(2,5-dimethoxybenzoyl)-3-piperidinyl]-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7261522
• LogD (pH = 7.4): 3.352473
• Log P: 3.691766
• 摩尔折射率: 124.6763 cm^3
• 极化性: 47.338554 Å^3
• 极化表面积: 45.25 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: 0
• Log P: 3.41
• LOG S: -4.1
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 3