1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase编号: 708379
• 分子式: C20H23FN6O
• 平均质量: 382.4346232
• 单一同位素质量: 382.19173761
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1CCC(c2n3c(nn2)CCCCC3)CC1
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C20H23FN6O/c21-18-17(22-15-6-3-5-10-26(15)18)20(28)25-12-8-14(9-13-25)19-24-23-16-7-2-1-4-11-27(16)19/h3,5-6,10,14H,1-2,4,7-9,11-13H2
• InChIKey: AAXNXHZGLFPAQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-{1-[(3-fluoroimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-piperidinyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2510092
• LogD (pH = 7.4): 1.2515774
• Log P: 1.2515845
• 摩尔折射率: 105.4497 cm^3
• 极化性: 38.183086 Å^3
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.65
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 2