N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 861562
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(F)cccc3)CC2)n[nH]cc1
• Canonical SMILES: O=C(c1cc[nH]n1)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H29FN4O2/c23-20-6-2-1-4-18(20)15-26-11-8-17(9-12-26)14-27(16-19-5-3-13-29-19)22(28)21-7-10-24-25-21/h1-2,4,6-7,10,17,19H,3,5,8-9,11-16H2,(H,24,25)
• InChIKey: ZOQNVKDNYBFIPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.311992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24468544
• LogD (pH = 7.4): 2.0107489
• Log P: 2.7344434
• 摩尔折射率: 111.598 cm^3
• 极化性: 42.10545 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.71
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7