N-(3,4-difluorophenyl)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-3-amine

• ChemBase编号: 762318
• 分子式: C18H24F2N4O
• 平均质量: 350.4061664
• 单一同位素质量: 350.19181785
• SMILES: c1(n(cnc1)CCOC)CN1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COCCn1cncc1CN1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H24F2N4O/c1-25-8-7-24-13-21-10-16(24)12-23-6-2-3-15(11-23)22-14-4-5-17(19)18(20)9-14/h4-5,9-10,13,15,22H,2-3,6-8,11-12H2,1H3
• InChIKey: VMDIUDQOWVQZTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-3-amine
• IUPAC传统名: N-(3,4-difluorophenyl)-1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}piperidin-3-amine
• 别名: N-(3,4-difluorophenyl)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.040134046
• LogD (pH = 7.4): 1.4849489
• Log P: 1.9183416
• 摩尔折射率: 95.3 cm^3
• 极化性: 35.22334 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.19
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 7