1-{[1-(1H-indol-2-ylmethyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 832490
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nnn(c1)CC1CN(Cc2[nH]c3c(c2)cccc3)CCC1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C18H21N5O2/c24-18(25)17-12-23(21-20-17)10-13-4-3-7-22(9-13)11-15-8-14-5-1-2-6-16(14)19-15/h1-2,5-6,8,12-13,19H,3-4,7,9-11H2,(H,24,25)
• InChIKey: KRUZXWHXNWWDCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(1H-indol-2-ylmethyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(1H-indol-2-ylmethyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-{[1-(1H-indol-2-ylmethyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8915668
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39564422
• LogD (pH = 7.4): -0.41095433
• Log P: -0.3954953
• 摩尔折射率: 105.9495 cm^3
• 极化性: 36.99671 Å^3
• 极化表面积: 87.04 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: 5
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.78
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5