{1-[(1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methanamine

• ChemBase编号: 849260
• 分子式: C18H22FN7O
• 平均质量: 371.4119832
• 单一同位素质量: 371.18698658
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1CCC(Cn2nnc(c2)CN)CC1
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)C(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C18H22FN7O/c1-12-3-2-4-15-21-16(17(19)26(12)15)18(27)24-7-5-13(6-8-24)10-25-11-14(9-20)22-23-25/h2-4,11,13H,5-10,20H2,1H3
• InChIKey: ZXZDRXXIDPOJQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methanamine
• IUPAC传统名: {1-[(1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)methyl]-1,2,3-triazol-4-yl}methanamine
• 别名: 1-[1-({1-[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.366491
• LogD (pH = 7.4): -0.7013289
• Log P: 0.19912735
• 摩尔折射率: 111.3074 cm^3
• 极化性: 36.76233 Å^3
• 极化表面积: 94.34 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: 5
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.86
• 极化表面积: 94.34 Å^2
• 可自由旋转的化学键: 4