1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(3-methoxybenzoyl)piperidine

• ChemBase编号: 684787
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(nn(c1)CC)C)CN1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C20H27N3O2/c1-4-23-14-18(15(2)21-23)13-22-10-6-8-17(12-22)20(24)16-7-5-9-19(11-16)25-3/h5,7,9,11,14,17H,4,6,8,10,12-13H2,1-3H3
• InChIKey: HOXQPKMFMSGWKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(3-methoxybenzoyl)piperidine
• IUPAC传统名: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(3-methoxybenzoyl)piperidine
• 别名: {1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(3-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.349632
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4444664
• LogD (pH = 7.4): 2.158628
• Log P: 2.6562667
• 摩尔折射率: 111.3524 cm^3
• 极化性: 38.348236 Å^3
• 极化表面积: 47.36 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: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -2.82
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4