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

• ChemBase编号: 388733
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)c2[nH]c3c(c2)cccc3)CC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C21H25N5O/c27-21(18-14-16-6-3-4-7-17(16)22-18)25-12-9-15(10-13-25)20-24-23-19-8-2-1-5-11-26(19)20/h3-4,6-7,14-15,22H,1-2,5,8-13H2
• InChIKey: GMKBRVVEWZUYRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)-1H-indole
• IUPAC传统名: 2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)-1H-indole
• 别名: 3-[1-(1H-indol-2-ylcarbonyl)-4-piperidinyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• Acid pKa: 12.330121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0662246
• LogD (pH = 7.4): 2.066717
• Log P: 2.0667276
• 摩尔折射率: 106.7364 cm^3
• 极化性: 40.69764 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 0.91
• LOG S: -2.63
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2