3-(3-fluorophenoxymethyl)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidine

• ChemBase编号: 841155
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCCC(C1)COc1cccc(c1)F
• InChI: InChI=1S/C20H25FN4O2/c1-24-9-7-18-17(12-24)19(23-22-18)20(26)25-8-3-4-14(11-25)13-27-16-6-2-5-15(21)10-16/h2,5-6,10,14H,3-4,7-9,11-13H2,1H3,(H,22,23)
• InChIKey: VMCGMLHXOXCCOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenoxymethyl)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidine
• IUPAC传统名: 3-(3-fluorophenoxymethyl)-1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidine
• 别名: 3-({3-[(3-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.905563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35566652
• LogD (pH = 7.4): 1.7634339
• Log P: 1.9309281
• 摩尔折射率: 103.0052 cm^3
• 极化性: 38.34198 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.62
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4