methyl 1-[5-(2,4-difluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidine-4-carboxylate

• ChemBase编号: 394699
• 分子式: C18H19F2N3O4
• 平均质量: 379.3579664
• 单一同位素质量: 379.13436254
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)F)F)C(=O)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)c1n[nH]c(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C18H19F2N3O4/c1-26-18(25)11-4-6-23(7-5-11)17(24)15-9-13(21-22-15)10-27-16-3-2-12(19)8-14(16)20/h2-3,8-9,11H,4-7,10H2,1H3,(H,21,22)
• InChIKey: KVLOWICBQZAYBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.08403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9524719
• LogD (pH = 7.4): 1.9516081
• Log P: 1.9524841
• 摩尔折射率: 92.7823 cm^3
• 极化性: 34.57826 Å^3
• 极化表面积: 84.52 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -5.13
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 5