3-(1-methyl-1H-pyrazol-5-yl)-1-{4-[(4-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 686090
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1(nccc1CCC(=O)N1CCC(Sc2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)SC1CCN(CC1)C(=O)CCc1ccnn1C
• InChI: InChI=1S/C19H25N3OS/c1-15-3-6-17(7-4-15)24-18-10-13-22(14-11-18)19(23)8-5-16-9-12-20-21(16)2/h3-4,6-7,9,12,18H,5,8,10-11,13-14H2,1-2H3
• InChIKey: IJVSOLQDCWVLJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-5-yl)-1-{4-[(4-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-{4-[(4-methylphenyl)sulfanyl]piperidin-1-yl}-3-(2-methylpyrazol-3-yl)propan-1-one
• 别名: 4-[(4-methylphenyl)thio]-1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6317718
• LogD (pH = 7.4): 2.6318896
• Log P: 2.631891
• 摩尔折射率: 111.9366 cm^3
• 极化性: 38.510635 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.37
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5