1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase编号: 657530
• 分子式: C20H26F2N4O
• 平均质量: 376.4434464
• 单一同位素质量: 376.20746791
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2c(c(ccc2OC)F)F)CC1
• Canonical SMILES: COc1ccc(c(c1CN1CCC(CC1)c1nnc2n1CCCCC2)F)F
• InChI: InChI=1S/C20H26F2N4O/c1-27-17-7-6-16(21)19(22)15(17)13-25-11-8-14(9-12-25)20-24-23-18-5-3-2-4-10-26(18)20/h6-7,14H,2-5,8-13H2,1H3
• InChIKey: PAHNRHMUFOLBKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-[1-(2,3-difluoro-6-methoxybenzyl)piperidin-4-yl]-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): 1.3269005
• LogD (pH = 7.4): 2.678915
• Log P: 2.8191016
• 摩尔折射率: 102.3393 cm^3
• 极化性: 37.832428 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.27
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4