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

• ChemBase编号: 539612
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2n(ccn2)CCC)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H30N6/c1-2-10-24-14-9-20-18(24)15-23-12-7-16(8-13-23)19-22-21-17-6-4-3-5-11-25(17)19/h9,14,16H,2-8,10-13,15H2,1H3
• InChIKey: JUPFNGAMYSLIDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-propyl-1H-imidazol-2-yl)methyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-[(1-propylimidazol-2-yl)methyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-{1-[(1-propyl-1H-imidazol-2-yl)methyl]-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): 0.23289469
• LogD (pH = 7.4): 1.5705795
• Log P: 1.7490717
• 摩尔折射率: 101.8944 cm^3
• 极化性: 38.20156 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.48
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5