1-[5-(methoxymethyl)thiophene-2-carbonyl]-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 699644
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)c2sc(cc2)COC)CCC1
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H23N3O2S/c1-26-14-17-9-10-19(27-17)21(25)24-11-5-8-16(13-24)20-18(12-22-23-20)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,16H,5,8,11,13-14H2,1H3,(H,22,23)
• InChIKey: CNLUHEKSKSBDCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methoxymethyl)thiophene-2-carbonyl]-3-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-[5-(methoxymethyl)thiophene-2-carbonyl]-3-(4-phenyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.236489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2984724
• LogD (pH = 7.4): 3.2985375
• Log P: 3.2985384
• 摩尔折射率: 108.6358 cm^3
• 极化性: 42.02774 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.64
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5