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

• ChemBase编号: 547999
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: C(=O)(c1c[nH]nc1)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(C(=O)c1c[nH]nc1)CC1CCCO1
• InChI: InChI=1S/C22H29FN4O2/c23-21-6-2-1-4-18(21)15-26-9-7-17(8-10-26)14-27(16-20-5-3-11-29-20)22(28)19-12-24-25-13-19/h1-2,4,6,12-13,17,20H,3,5,7-11,14-16H2,(H,24,25)
• InChIKey: YMGYAFMTHASCBS-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-4-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.973237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14118269
• LogD (pH = 7.4): 1.6242733
• Log P: 2.2601085
• 摩尔折射率: 111.97 cm^3
• 极化性: 42.10143 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: 2.83
• LOG S: -3.83
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7