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

• ChemBase编号: 398137
• 分子式: C22H29N5OS
• 平均质量: 411.56356
• 单一同位素质量: 411.20928157
• SMILES: N1(C(=O)CSc2ncccn2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)CSc1ncccn1
• InChI: InChI=1S/C22H29N5OS/c1-18-6-2-3-8-20(18)26-14-12-25(13-15-26)19-7-4-11-27(16-19)21(28)17-29-22-23-9-5-10-24-22/h2-3,5-6,8-10,19H,4,7,11-17H2,1H3
• InChIKey: UFOJBGSFYJJNQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-2-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-2-(pyrimidin-2-ylsulfanyl)ethanone
• 别名: 2-[(2-{3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethyl)thio]pyrimidine

理论计算性质

JChem

• Acid pKa: 18.717733
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0489428
• LogD (pH = 7.4): 2.6210022
• Log P: 2.8996677
• 摩尔折射率: 120.0951 cm^3
• 极化性: 45.651844 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.69
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5