3-{[4-(1-hydroxypropyl)piperidin-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 649339
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCC(CC1)C(O)CC)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CCC(C1CCN(CC1)Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)O
• InChI: InChI=1S/C27H36N4O2/c1-4-24(32)22-13-17-30(18-14-22)19-23-25(28-26-20(2)9-8-15-31(23)26)27(33)29(3)16-12-21-10-6-5-7-11-21/h5-11,15,22,24,32H,4,12-14,16-19H2,1-3H3
• InChIKey: KAXCXABWGKVTDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(1-hydroxypropyl)piperidin-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-{[4-(1-hydroxypropyl)piperidin-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[4-(1-hydroxypropyl)-1-piperidinyl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.955761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3660939
• LogD (pH = 7.4): 3.0723107
• Log P: 3.5491035
• 摩尔折射率: 134.7503 cm^3
• 极化性: 51.00215 Å^3
• 极化表面积: 61.08 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: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.06
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7