N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 578888
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n12c(nc(c1)CCNC(=O)C1CN(C3CCN(CC3)C)CCC1)cccc2
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C21H31N5O/c1-24-13-8-19(9-14-24)25-12-4-5-17(15-25)21(27)22-10-7-18-16-26-11-3-2-6-20(26)23-18/h2-3,6,11,16-17,19H,4-5,7-10,12-15H2,1H3,(H,22,27)
• InChIKey: XMABHQJRAIWUTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1'-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.839658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.163106
• LogD (pH = 7.4): -2.2935982
• Log P: 0.6919885
• 摩尔折射率: 109.0542 cm^3
• 极化性: 41.871548 Å^3
• 极化表面积: 52.88 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: 1
• Log P: 1.01
• LOG S: -2.64
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 5