1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(3-methylphenoxy)piperidine

• ChemBase编号: 717292
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C20H27N3O2/c1-14(2)18-13-19(22(4)21-18)20(24)23-10-8-16(9-11-23)25-17-7-5-6-15(3)12-17/h5-7,12-14,16H,8-11H2,1-4H3
• InChIKey: KVKCFHSDQASNMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(3-methylphenoxy)piperidine
• IUPAC传统名: 1-(5-isopropyl-2-methylpyrazole-3-carbonyl)-4-(3-methylphenoxy)piperidine
• 别名: 1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-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): 3.1595502
• LogD (pH = 7.4): 3.1596234
• Log P: 3.1596243
• 摩尔折射率: 110.529 cm^3
• 极化性: 37.695435 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.54
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4