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

• ChemBase编号: 569496
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)c2cc3c(cc2)CCC3)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)CCC2)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C22H28N4O/c27-22(19-9-8-16-5-4-6-18(16)15-19)25-13-10-17(11-14-25)21-24-23-20-7-2-1-3-12-26(20)21/h8-9,15,17H,1-7,10-14H2
• InChIKey: CTCAKGBAHVSEEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-indene-5-carbonyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-(2,3-dihydro-1H-indene-5-carbonyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-[1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.055147
• LogD (pH = 7.4): 3.0556438
• Log P: 3.05565
• 摩尔折射率: 108.6536 cm^3
• 极化性: 40.126537 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.98
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2