3-(4-fluorophenyl)-6-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridazine

• ChemBase编号: 666692
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c1(C2CN(c3nnc(c4ccc(cc4)F)cc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1ccc(nn1)c1ccc(cc1)F
• InChI: InChI=1S/C21H24FN5O/c1-28-14-13-26-12-10-23-21(26)17-3-2-11-27(15-17)20-9-8-19(24-25-20)16-4-6-18(22)7-5-16/h4-10,12,17H,2-3,11,13-15H2,1H3
• InChIKey: DTBODQJDXSUDCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-6-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridazine
• IUPAC传统名: 3-(4-fluorophenyl)-6-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}pyridazine
• 别名: 3-(4-fluorophenyl)-6-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3312511
• LogD (pH = 7.4): 3.1525385
• Log P: 3.2609873
• 摩尔折射率: 108.465 cm^3
• 极化性: 41.223255 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.48
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6