N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 750667
• 分子式: C22H24FN5O
• 平均质量: 393.4572632
• 单一同位素质量: 393.19648863
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)c1cc(n2cnnc2)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)n1cnnc1)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C22H24FN5O/c1-26(22(29)17-7-4-8-19(12-17)28-15-24-25-16-28)20-9-5-11-27(14-20)13-18-6-2-3-10-21(18)23/h2-4,6-8,10,12,15-16,20H,5,9,11,13-14H2,1H3
• InChIKey: LYSBCTAQTFEVFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.55980384
• LogD (pH = 7.4): 2.139367
• Log P: 2.4253352
• 摩尔折射率: 123.1537 cm^3
• 极化性: 42.2967 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.66
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5