1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-(4-methoxyphenoxymethyl)piperidine

• ChemBase编号: 756914
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c(n(nc1)CC)C)CN1CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)Cc1cnn(c1C)CC
• InChI: InChI=1S/C20H29N3O2/c1-4-23-16(2)18(12-21-23)14-22-11-5-6-17(13-22)15-25-20-9-7-19(24-3)8-10-20/h7-10,12,17H,4-6,11,13-15H2,1-3H3
• InChIKey: BXLALFKQVZRXCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-(4-methoxyphenoxymethyl)piperidine
• IUPAC传统名: 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(4-methoxyphenoxymethyl)piperidine
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-[(4-methoxyphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.091030434
• LogD (pH = 7.4): 1.8544116
• Log P: 2.8955693
• 摩尔折射率: 112.569 cm^3
• 极化性: 38.97523 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.42
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7