1-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 621625
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: c1(C(=O)C2CN(Cc3c(c(ccc3OC)F)F)CCC2)n(ccn1)C
• Canonical SMILES: COc1ccc(c(c1CN1CCCC(C1)C(=O)c1nccn1C)F)F
• InChI: InChI=1S/C18H21F2N3O2/c1-22-9-7-21-18(22)17(24)12-4-3-8-23(10-12)11-13-15(25-2)6-5-14(19)16(13)20/h5-7,9,12H,3-4,8,10-11H2,1-2H3
• InChIKey: SOCDHSVMFVXKEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.7943125
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5865417
• LogD (pH = 7.4): 2.470383
• Log P: 2.5083833
• 摩尔折射率: 90.8704 cm^3
• 极化性: 34.161842 Å^3
• 极化表面积: 47.36 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: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.31
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5