1-phenyl-4-[1-(2,3,4-trimethoxybenzoyl)piperidin-3-yl]piperazine

• ChemBase编号: 375137
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: c1(C(=O)N2CC(N3CCN(CC3)c3ccccc3)CCC2)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H33N3O4/c1-30-22-12-11-21(23(31-2)24(22)32-3)25(29)28-13-7-10-20(18-28)27-16-14-26(15-17-27)19-8-5-4-6-9-19/h4-6,8-9,11-12,20H,7,10,13-18H2,1-3H3
• InChIKey: UGUSTDIJCNGEDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0128618
• LogD (pH = 7.4): 2.6570015
• Log P: 3.0206733
• 摩尔折射率: 126.0983 cm^3
• 极化性: 48.097958 Å^3
• 极化表面积: 54.48 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: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.17
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 3