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

• ChemBase编号: 684383
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(C(=O)C2CN(Cc3cn(nc3)C)CCC2)c(ccs1)C
• Canonical SMILES: Cn1ncc(c1)CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C16H21N3OS/c1-12-5-7-21-16(12)15(20)14-4-3-6-19(11-14)10-13-8-17-18(2)9-13/h5,7-9,14H,3-4,6,10-11H2,1-2H3
• InChIKey: HQWTWVJXJYFPRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.578468
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9637175
• LogD (pH = 7.4): 2.5027997
• Log P: 2.7520626
• 摩尔折射率: 97.4802 cm^3
• 极化性: 32.65652 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.62
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4