1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-4-phenylbutane-1,4-dione

• ChemBase编号: 435560
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C26H33N3O3/c1-32-25-12-6-5-11-23(25)28-18-16-27(17-19-28)22-10-7-15-29(20-22)26(31)14-13-24(30)21-8-3-2-4-9-21/h2-6,8-9,11-12,22H,7,10,13-20H2,1H3
• InChIKey: SDUWTSIBVMCIDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-4-phenylbutane-1,4-dione
• 别名: 4-{3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-4-oxo-1-phenyl-1-butanone

理论计算性质

JChem

• Acid pKa: 14.962208
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.800067
• LogD (pH = 7.4): 2.9752493
• Log P: 3.0609431
• 摩尔折射率: 127.2118 cm^3
• 极化性: 48.85272 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.28
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6