1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyphenoxy)piperidine

• ChemBase编号: 489936
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C20H27N3O2/c1-22-20(15-7-8-15)16(13-21-22)14-23-11-9-17(10-12-23)25-19-6-4-3-5-18(19)24-2/h3-6,13,15,17H,7-12,14H2,1-2H3
• InChIKey: USLFHOSPJNYJCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyphenoxy)piperidine
• IUPAC传统名: 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(2-methoxyphenoxy)piperidine
• 别名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.012241556
• LogD (pH = 7.4): 1.7525574
• Log P: 2.4603732
• 摩尔折射率: 110.2946 cm^3
• 极化性: 38.246292 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.04
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6