4-(4-methyl-1H-pyrazol-3-yl)-1-(oxolan-3-ylmethyl)piperidine

• ChemBase编号: 656716
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: c1(n[nH]cc1C)C1CCN(CC2COCC2)CC1
• Canonical SMILES: Cc1c[nH]nc1C1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C14H23N3O/c1-11-8-15-16-14(11)13-2-5-17(6-3-13)9-12-4-7-18-10-12/h8,12-13H,2-7,9-10H2,1H3,(H,15,16)
• InChIKey: LXSVBBOYTHGOIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-3-yl)-1-(oxolan-3-ylmethyl)piperidine
• IUPAC传统名: 4-(4-methyl-1H-pyrazol-3-yl)-1-(oxolan-3-ylmethyl)piperidine
• 别名: 4-(4-methyl-1H-pyrazol-3-yl)-1-(tetrahydrofuran-3-ylmethyl)piperidine

理论计算性质

JChem

• Acid pKa: 16.384716
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9524263
• LogD (pH = 7.4): -0.6508426
• Log P: 1.4276221
• 摩尔折射率: 73.6981 cm^3
• 极化性: 27.99502 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.97
• LOG S: -0.84
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3