(1-{1-[(3-chloro-1H-indol-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine

• ChemBase编号: 675665
• 分子式: C17H21ClN6
• 平均质量: 344.84184
• 单一同位素质量: 344.15162238
• SMILES: c1(c(c2c([nH]1)cccc2)Cl)CN1CCC(n2nnc(c2)CN)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)Cc1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C17H21ClN6/c18-17-14-3-1-2-4-15(14)20-16(17)11-23-7-5-13(6-8-23)24-10-12(9-19)21-22-24/h1-4,10,13,20H,5-9,11,19H2
• InChIKey: CMWNWPWGMVKEIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(3-chloro-1H-indol-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine
• IUPAC传统名: (1-{1-[(3-chloro-1H-indol-2-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methanamine
• 别名: 1-(1-{1-[(3-chloro-1H-indol-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine

理论计算性质

JChem

• Acid pKa: 14.218189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0077844
• LogD (pH = 7.4): 0.31683993
• Log P: 1.6015574
• 摩尔折射率: 107.1021 cm^3
• 极化性: 38.07238 Å^3
• 极化表面积: 75.76 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: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -1.73
• 极化表面积: 75.76 Å^2
• 可自由旋转的化学键: 4