3-{imidazo[1,2-a]pyridin-2-yl}-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)propanamide

• ChemBase编号: 711458
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: n12c(nc(c1)CCC(=O)N(CC1CN(CCc3c(C)cccc3)CCC1)C)cccc2
• Canonical SMILES: CN(C(=O)CCc1nc2n(c1)cccc2)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C26H34N4O/c1-21-8-3-4-10-23(21)14-17-29-15-7-9-22(19-29)18-28(2)26(31)13-12-24-20-30-16-6-5-11-25(30)27-24/h3-6,8,10-11,16,20,22H,7,9,12-15,17-19H2,1-2H3
• InChIKey: DMDXXPJDAUNFJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.67270464
• LogD (pH = 7.4): 1.4277308
• Log P: 3.4117112
• 摩尔折射率: 127.6159 cm^3
• 极化性: 48.691185 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.92
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 8