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

• ChemBase编号: 647472
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(C(=O)N(C2CN(Cc3c(F)cccc3)CCC2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C)C
• InChI: InChI=1S/C21H29FN4O/c1-4-11-26-15-19(16(2)23-26)21(27)24(3)18-9-7-12-25(14-18)13-17-8-5-6-10-20(17)22/h5-6,8,10,15,18H,4,7,9,11-14H2,1-3H3
• InChIKey: WRMRBRGHIXSSIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3121736
• LogD (pH = 7.4): 2.829273
• Log P: 3.061183
• 摩尔折射率: 117.7566 cm^3
• 极化性: 40.117672 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -3.99
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4