1-(furan-2-ylmethyl)-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidine-3-carboxamide

• ChemBase编号: 762599
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(n2c(nc1C)cccc2)CN(C(=O)C1CN(Cc2occc2)CCC1)C
• Canonical SMILES: O=C(N(Cc1c(C)nc2n1cccc2)C)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C21H26N4O2/c1-16-19(25-11-4-3-9-20(25)22-16)15-23(2)21(26)17-7-5-10-24(13-17)14-18-8-6-12-27-18/h3-4,6,8-9,11-12,17H,5,7,10,13-15H2,1-2H3
• InChIKey: XFMRXVSYFRBMOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.232345
• LogD (pH = 7.4): 0.0748493
• Log P: 1.4064648
• 摩尔折射率: 105.7951 cm^3
• 极化性: 40.084396 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: 1.91
• LOG S: -3.5
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 5