5-{3-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 557918
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1nc(cn1CC1CN(C(=O)c2cc3c([nH]cc3)cc2)CCC1)C1CCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)N1CCCC(C1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C22H27N5O/c28-22(19-7-8-20-18(12-19)9-10-23-20)26-11-3-4-16(13-26)14-27-15-21(24-25-27)17-5-1-2-6-17/h7-10,12,15-17,23H,1-6,11,13-14H2
• InChIKey: QONDCASLJSPZOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 5-{3-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-1H-indole
• 别名: 5-({3-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 15.916848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.529324
• LogD (pH = 7.4): 3.529328
• Log P: 3.529328
• 摩尔折射率: 120.7096 cm^3
• 极化性: 42.61271 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.67
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5