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

• ChemBase编号: 553250
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)c2cc(OCC)ccc2)CC1
• Canonical SMILES: CCOc1cccc(c1)C(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C21H28N4O2/c1-2-27-18-8-6-7-17(15-18)21(26)24-13-10-16(11-14-24)20-23-22-19-9-4-3-5-12-25(19)20/h6-8,15-16H,2-5,9-14H2,1H3
• InChIKey: FHUAQGCRZHKFSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethoxybenzoyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-(3-ethoxybenzoyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-[1-(3-ethoxybenzoyl)-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): 2.2465982
• LogD (pH = 7.4): 2.2470949
• Log P: 2.2471013
• 摩尔折射率: 106.9842 cm^3
• 极化性: 39.852013 Å^3
• 极化表面积: 60.25 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: 2.45
• LOG S: -3.98
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4