1-[3-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenyl]ethan-1-one

• ChemBase编号: 840606
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(Cc3cc(C(=O)C)ccc3)CCC2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C25H33N3O2/c1-20(29)22-8-5-7-21(17-22)18-26-12-6-9-23(19-26)27-13-15-28(16-14-27)24-10-3-4-11-25(24)30-2/h3-5,7-8,10-11,17,23H,6,9,12-16,18-19H2,1-2H3
• InChIKey: FXCBDRDNWHMBSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenyl]ethanone
• 别名: 1-[3-({3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}methyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.96039546
• LogD (pH = 7.4): 2.750581
• Log P: 3.5370677
• 摩尔折射率: 123.2456 cm^3
• 极化性: 47.342148 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: 3.23
• LOG S: -2.7
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5