1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-[4-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 851644
• 分子式: C26H29N3O2S
• 平均质量: 447.59236
• 单一同位素质量: 447.19804818
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CC(C(=O)c3ccc(SC)cc3)CCC2)cc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C26H29N3O2S/c1-18-15-19(2)29(27-18)16-20-6-8-22(9-7-20)26(31)28-14-4-5-23(17-28)25(30)21-10-12-24(32-3)13-11-21/h6-13,15,23H,4-5,14,16-17H2,1-3H3
• InChIKey: OHKLIUNXJSRBBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-[4-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-3-[4-(methylsulfanyl)benzoyl]piperidine
• 别名: (1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-piperidinyl)[4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.390955
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3632092
• LogD (pH = 7.4): 4.3659425
• Log P: 4.3659773
• 摩尔折射率: 142.9909 cm^3
• 极化性: 49.69635 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.04
• LOG S: -7.1
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5