1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-3-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 816811
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: C(=O)(N1CCC(Sc2c(C)cccc2)CC1)CC(n1nccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccccc1C)CC(n1cccn1)C
• InChI: InChI=1S/C19H25N3OS/c1-15-6-3-4-7-18(15)24-17-8-12-21(13-9-17)19(23)14-16(2)22-11-5-10-20-22/h3-7,10-11,16-17H,8-9,12-14H2,1-2H3
• InChIKey: BLZZXEQXZSUBCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-3-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-3-(pyrazol-1-yl)butan-1-one
• 别名: 4-[(2-methylphenyl)thio]-1-[3-(1H-pyrazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• LogD (pH = 5.5): 2.9169252
• LogD (pH = 7.4): 2.91705
• Log P: 2.9170516
• 摩尔折射率: 111.1993 cm^3
• 极化性: 38.594032 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0

Provided by Chembridge

• Log P: 3.55
• LOG S: -4.74
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0