1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase编号: 865392
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(C(=O)c2c(ccs2)C)CCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C22H25N3OS/c1-16-10-12-27-22(16)21(26)18-9-6-11-25(14-18)15-19-13-24(2)23-20(19)17-7-4-3-5-8-17/h3-5,7-8,10,12-13,18H,6,9,11,14-15H2,1-2H3
• InChIKey: KSORGAHSMHRMGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3-(3-methylthiophene-2-carbonyl)piperidine
• 别名: {1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.578463
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.294456
• LogD (pH = 7.4): 4.0611587
• Log P: 4.785138
• 摩尔折射率: 122.2444 cm^3
• 极化性: 43.618576 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: 4
• 质子供体: 0
• Log P: 4.32
• LOG S: -4.29
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5