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

• ChemBase编号: 501773
• 分子式: C22H29N5O2S
• 平均质量: 427.56296
• 单一同位素质量: 427.20419619
• SMILES: N1(C(=O)CSc2ncccn2)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)CSc1ncccn1
• InChI: InChI=1S/C22H29N5O2S/c1-29-20-8-3-2-7-19(20)26-14-12-25(13-15-26)18-6-4-11-27(16-18)21(28)17-30-22-23-9-5-10-24-22/h2-3,5,7-10,18H,4,6,11-17H2,1H3
• InChIKey: SXTLNOUKXWVNBJ-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}-2-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-(pyrimidin-2-ylsulfanyl)ethanone
• 别名: 2-[(2-{3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethyl)thio]pyrimidine

理论计算性质

JChem

• Acid pKa: 18.717733
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6258521
• LogD (pH = 7.4): 2.05314
• Log P: 2.2285752
• 摩尔折射率: 121.5171 cm^3
• 极化性: 46.408348 Å^3
• 极化表面积: 61.8 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: 1.65
• LOG S: -2.9
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5