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

• ChemBase编号: 671547
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: n1nc(cn1CC1CN(Cc2ccc(F)cc2)CCC1)COC
• Canonical SMILES: COCc1nnn(c1)CC1CCCN(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H23FN4O/c1-23-13-17-12-22(20-19-17)11-15-3-2-8-21(10-15)9-14-4-6-16(18)7-5-14/h4-7,12,15H,2-3,8-11,13H2,1H3
• InChIKey: KPFWCOQXCMCTGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.31741
• Log P: 2.3736174
• 摩尔折射率: 99.3626 cm^3
• 极化性: 33.497463 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.44406453

Provided by Chembridge

• Log P: 1.86
• LOG S: -2.1
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0