3-fluoro-N,5-dimethyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 693412
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CN(C(=O)c1nc2n(c1F)c(C)ccc2)C
• InChI: InChI=1S/C22H27FN4O2/c1-15-5-4-6-19-24-20(21(23)27(15)19)22(28)25(3)13-17-9-11-26(12-10-17)14-18-8-7-16(2)29-18/h4-8,17H,9-14H2,1-3H3
• InChIKey: YAKFQHAOXZZKRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N,5-dimethyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N,5-dimethyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N,5-dimethyl-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6859608
• LogD (pH = 7.4): 1.0733739
• Log P: 2.1461074
• 摩尔折射率: 112.1791 cm^3
• 极化性: 41.328415 Å^3
• 极化表面积: 53.99 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: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -4.02
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 5