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

• ChemBase编号: 843349
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1n(cc(c1)CCC(=O)N1CCC(Sc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C19H25N3OS/c1-15-4-3-5-18(12-15)24-17-8-10-22(11-9-17)19(23)7-6-16-13-20-21(2)14-16/h3-5,12-14,17H,6-11H2,1-2H3
• InChIKey: HJXAQMYABKBYAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8676941
• LogD (pH = 7.4): 2.8677962
• Log P: 2.8677974
• 摩尔折射率: 111.9051 cm^3
• 极化性: 38.511215 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