5-fluoro-2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3,8-dimethylquinoline

• ChemBase编号: 701296
• 分子式: C22H27FN4O
• 平均质量: 382.4743832
• 单一同位素质量: 382.21688972
• SMILES: c1(nc2c(cc1C)c(ccc2C)F)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1nc2c(C)ccc(c2cc1C)F
• InChI: InChI=1S/C22H27FN4O/c1-15-6-7-19(23)18-13-16(2)21(25-20(15)18)27-9-4-5-17(14-27)22-24-8-10-26(22)11-12-28-3/h6-8,10,13,17H,4-5,9,11-12,14H2,1-3H3
• InChIKey: WPBYLHJOTXQXET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3,8-dimethylquinoline
• IUPAC传统名: 5-fluoro-2-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-3,8-dimethylquinoline
• 别名: 5-fluoro-2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}-3,8-dimethylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.220541
• LogD (pH = 7.4): 4.490788
• Log P: 4.6098514
• 摩尔折射率: 109.9981 cm^3
• 极化性: 42.199184 Å^3
• 极化表面积: 43.18 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: 2.35
• LOG S: -4.0
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5