5-[(3-fluorophenyl)methyl]-7-{[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 838946
• 分子式: C26H26FN5O3
• 平均质量: 475.5147432
• 单一同位素质量: 475.20196794
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CN1CC(c2n(cnn2)C)CCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1c(=O)c(CN2CCCC(C2)c2nncn2C)cc2c1cc1OCOc1c2
• InChI: InChI=1S/C26H26FN5O3/c1-30-15-28-29-25(30)18-5-3-7-31(13-18)14-20-9-19-10-23-24(35-16-34-23)11-22(19)32(26(20)33)12-17-4-2-6-21(27)8-17/h2,4,6,8-11,15,18H,3,5,7,12-14,16H2,1H3
• InChIKey: NTXUEUIZOBIGEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-fluorophenyl)methyl]-7-{[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 5-[(3-fluorophenyl)methyl]-7-{[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 5-(3-fluorobenzyl)-7-{[3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]methyl}[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4774433
• LogD (pH = 7.4): 1.2564708
• Log P: 2.4685717
• 摩尔折射率: 131.0002 cm^3
• 极化性: 48.7942 Å^3
• 极化表面积: 72.72 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: 7
• 质子供体: 0
• Log P: 1.68
• LOG S: -4.06
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 5