6-{4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 779260
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3[nH]ccc3cc2)CC1)C1CCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1CCC(CC1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C22H27N5O/c28-22(19-6-5-18-7-10-23-20(18)13-19)26-11-8-16(9-12-26)14-27-15-21(24-25-27)17-3-1-2-4-17/h5-7,10,13,15-17,23H,1-4,8-9,11-12,14H2
• InChIKey: XIECQBXXEJOFFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 6-{4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-1H-indole
• 别名: 6-({4-[(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: 15.057146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4877672
• LogD (pH = 7.4): 3.4877713
• Log P: 3.4877715
• 摩尔折射率: 120.8084 cm^3
• 极化性: 42.53448 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: 2.69
• LOG S: -4.25
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4