1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidine

• ChemBase编号: 777030
• 分子式: C17H21F2N3O
• 平均质量: 321.3649464
• 单一同位素质量: 321.16526875
• SMILES: c1(c(c(ccc1OC)F)F)CN1CCC(Cn2cncc2)CC1
• Canonical SMILES: COc1ccc(c(c1CN1CCC(CC1)Cn1cncc1)F)F
• InChI: InChI=1S/C17H21F2N3O/c1-23-16-3-2-15(18)17(19)14(16)11-21-7-4-13(5-8-21)10-22-9-6-20-12-22/h2-3,6,9,12-13H,4-5,7-8,10-11H2,1H3
• InChIKey: NBHBIXJZIPKNMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidine
• IUPAC传统名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(imidazol-1-ylmethyl)piperidine
• 别名: 1-(2,3-difluoro-6-methoxybenzyl)-4-(1H-imidazol-1-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.34824952
• LogD (pH = 7.4): 2.1506112
• Log P: 2.4180644
• 摩尔折射率: 85.6872 cm^3
• 极化性: 32.21656 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.36
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5