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

• ChemBase编号: 469356
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(C2CN(Cc3cc(C(=O)C)ccc3)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C25H33N3O2/c1-20(29)22-6-3-5-21(17-22)18-26-12-4-7-24(19-26)28-15-13-27(14-16-28)23-8-10-25(30-2)11-9-23/h3,5-6,8-11,17,24H,4,7,12-16,18-19H2,1-2H3
• InChIKey: TUYCMZGYPAETAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenyl]ethanone
• 别名: 1-[3-({3-[4-(4-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): 0.88275707
• LogD (pH = 7.4): 2.6883626
• Log P: 3.5370677
• 摩尔折射率: 123.2456 cm^3
• 极化性: 47.339947 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: -2.63
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5