N-[(2-fluorophenyl)methyl]-4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide

• ChemBase编号: 710277
• 分子式: C18H24FN5O2
• 平均质量: 361.4138632
• 单一同位素质量: 361.19140325
• SMILES: n1nc(cn1CC1CCN(C(=O)NCc2c(F)cccc2)CC1)COC
• Canonical SMILES: COCc1nnn(c1)CC1CCN(CC1)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C18H24FN5O2/c1-26-13-16-12-24(22-21-16)11-14-6-8-23(9-7-14)18(25)20-10-15-4-2-3-5-17(15)19/h2-5,12,14H,6-11,13H2,1H3,(H,20,25)
• InChIKey: OMDFHXJLJJTLPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-4-{[4-(methoxymethyl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• 别名: N-(2-fluorobenzyl)-4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.074775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4490844
• LogD (pH = 7.4): 1.4490854
• Log P: 1.4490855
• 摩尔折射率: 107.306 cm^3
• 极化性: 36.216595 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 1.16
• LOG S: -2.82
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6