1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-4-(methoxymethyl)piperidine

• ChemBase编号: 644435
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O5/c1-24-10-13-4-6-22(7-5-13)19(23)16-8-14(20-21-16)11-25-15-2-3-17-18(9-15)27-12-26-17/h2-3,8-9,13H,4-7,10-12H2,1H3,(H,20,21)
• InChIKey: VPBKGEGOGJTZSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-4-(methoxymethyl)piperidine
• IUPAC传统名: 1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-4-(methoxymethyl)piperidine
• 别名: 1-({5-[(1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazol-3-yl}carbonyl)-4-(methoxymethyl)piperidine

理论计算性质

JChem

• Acid pKa: 10.084104
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4930836
• LogD (pH = 7.4): 1.4922199
• Log P: 1.4930959
• 摩尔折射率: 98.2589 cm^3
• 极化性: 37.47846 Å^3
• 极化表面积: 85.91 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: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -3.41
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 5