1-{1-[(4-methylpiperazin-1-yl)sulfonyl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase编号: 580264
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(N1CC(C(=O)CCc2ccccc2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)N1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C19H29N3O3S/c1-20-12-14-21(15-13-20)26(24,25)22-11-5-8-18(16-22)19(23)10-9-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-16H2,1H3
• InChIKey: FGWITLSCXSBVOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-methylpiperazin-1-yl)sulfonyl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC传统名: 1-[1-(4-methylpiperazin-1-ylsulfonyl)piperidin-3-yl]-3-phenylpropan-1-one
• 别名: 1-{1-[(4-methyl-1-piperazinyl)sulfonyl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.531223
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0036829
• LogD (pH = 7.4): 1.5727997
• Log P: 1.5880721
• 摩尔折射率: 103.5804 cm^3
• 极化性: 41.249638 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.21
• LOG S: -2.45
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4