N,1-diethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 729058
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(F)ccc3)CCC2)CC)cn(nc1)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1)CC)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H31FN4O/c1-3-26(22(28)20-14-24-27(4-2)17-20)16-19-8-6-11-25(15-19)12-10-18-7-5-9-21(23)13-18/h5,7,9,13-14,17,19H,3-4,6,8,10-12,15-16H2,1-2H3
• InChIKey: VASYSDRUJHBYSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-diethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,1-diethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)pyrazole-4-carboxamide
• 别名: N,1-diethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 3.04
• LOG S: -3.94
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 123.0847 cm^3
• 极化性: 41.962723 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16613942
• LogD (pH = 7.4): 1.9039018
• Log P: 3.0975142