1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-methylphenoxy)piperidine

• ChemBase编号: 692808
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C20H27N3O/c1-15-4-3-5-19(12-15)24-18-8-10-23(11-9-18)14-17-13-21-22(2)20(17)16-6-7-16/h3-5,12-13,16,18H,6-11,14H2,1-2H3
• InChIKey: QPOSOGOGOLRTKB-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-(3-methylphenoxy)piperidine
• IUPAC传统名: 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylphenoxy)piperidine
• 别名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-methylphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5646922
• LogD (pH = 7.4): 2.3370852
• Log P: 3.131466
• 摩尔折射率: 108.8726 cm^3
• 极化性: 37.50004 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 3.4
• LOG S: -3.47
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5