3-{imidazo[1,2-a]pyridin-2-yl}-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]propanamide

• ChemBase编号: 569125
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: n12c(nc(c1)CCC(=O)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)CCc1nc2n(c1)cccc2)CC1CCN(CC1)C
• InChI: InChI=1S/C26H34N4O2/c1-28-16-12-22(13-17-28)19-30(18-14-21-6-9-24(32-2)10-7-21)26(31)11-8-23-20-29-15-4-3-5-25(29)27-23/h3-7,9-10,15,20,22H,8,11-14,16-19H2,1-2H3
• InChIKey: QXNJUGATLZTNRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]propanamide
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]propanamide
• 别名: 3-imidazo[1,2-a]pyridin-2-yl-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidinyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2171403
• LogD (pH = 7.4): 1.1094124
• Log P: 2.6990619
• 摩尔折射率: 129.1367 cm^3
• 极化性: 49.506466 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.18
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8