N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1,5-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 573594
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: c1(nn(c(c1)C)C)C(=O)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1cc(n(n1)C)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H31FN4O/c1-4-27(22(28)21-13-17(2)25(3)24-21)16-19-8-6-11-26(15-19)12-10-18-7-5-9-20(23)14-18/h5,7,9,13-14,19H,4,6,8,10-12,15-16H2,1-3H3
• InChIKey: XTMIDALJWWNUJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1,5-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1,5-dimethylpyrazole-3-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-1,5-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40569302
• LogD (pH = 7.4): 2.146387
• Log P: 3.3261178
• 摩尔折射率: 123.1138 cm^3
• 极化性: 41.88899 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.78
• LOG S: -4.38
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6