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

• ChemBase编号: 729599
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: C(=O)(N1CCC(Sc2cc(ccc2)C)CC1)C(Cn1nccc1)C
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C19H25N3OS/c1-15-5-3-6-18(13-15)24-17-7-11-21(12-8-17)19(23)16(2)14-22-10-4-9-20-22/h3-6,9-10,13,16-17H,7-8,11-12,14H2,1-2H3
• InChIKey: JYHDODBVNXCGQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0433285
• LogD (pH = 7.4): 3.043461
• Log P: 3.0434628
• 摩尔折射率: 111.355 cm^3
• 极化性: 38.593933 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: 3.55
• LOG S: -4.74
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5