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

• ChemBase编号: 473804
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2nc(oc2)C(C)C)CC1
• Canonical SMILES: CC(c1occ(n1)CN1CCC(CC1)c1nnc2n1CCCCC2)C
• InChI: InChI=1S/C19H29N5O/c1-14(2)19-20-16(13-25-19)12-23-10-7-15(8-11-23)18-22-21-17-6-4-3-5-9-24(17)18/h13-15H,3-12H2,1-2H3
• InChIKey: GROIWOWUPYMPAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-{1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]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): 0.52929074
• LogD (pH = 7.4): 1.9230186
• Log P: 2.081319
• 摩尔折射率: 99.2726 cm^3
• 极化性: 37.37479 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -1.98
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4