1-[(3-chloro-2,6-difluorophenyl)methyl]-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 720164
• 分子式: C17H18ClF2N3O
• 平均质量: 353.7941264
• 单一同位素质量: 353.11064633
• SMILES: c1(C(=O)C2CN(Cc3c(c(ccc3F)Cl)F)CCC2)n(ccn1)C
• Canonical SMILES: Fc1ccc(c(c1CN1CCCC(C1)C(=O)c1nccn1C)F)Cl
• InChI: InChI=1S/C17H18ClF2N3O/c1-22-8-6-21-17(22)16(24)11-3-2-7-23(9-11)10-12-14(19)5-4-13(18)15(12)20/h4-6,8,11H,2-3,7,9-10H2,1H3
• InChIKey: AYZWIZCVXPUXCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-2,6-difluorophenyl)methyl]-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-[(3-chloro-2,6-difluorophenyl)methyl]-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: [1-(3-chloro-2,6-difluorobenzyl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.794311
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6655836
• LogD (pH = 7.4): 3.2541037
• Log P: 3.2700992
• 摩尔折射率: 89.212 cm^3
• 极化性: 33.56969 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.98
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4