2-cyclopentyl-N-{3-[4-({imidazo[1,2-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]phenyl}acetamide

• ChemBase编号: 554058
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: n12c(ncc1CNC1CCN(c3cc(NC(=O)CC4CCCC4)ccc3)CC1)cccc2
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCc1cnc2n1cccc2)CC1CCCC1
• InChI: InChI=1S/C26H33N5O/c32-26(16-20-6-1-2-7-20)29-22-8-5-9-23(17-22)30-14-11-21(12-15-30)27-18-24-19-28-25-10-3-4-13-31(24)25/h3-5,8-10,13,17,19-21,27H,1-2,6-7,11-12,14-16,18H2,(H,29,32)
• InChIKey: VRVFUHGAJSYTME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{3-[4-({imidazo[1,2-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]phenyl}acetamide
• IUPAC传统名: 2-cyclopentyl-N-{3-[4-({imidazo[1,2-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]phenyl}acetamide
• 别名: 2-cyclopentyl-N-(3-{4-[(imidazo[1,2-a]pyridin-3-ylmethyl)amino]-1-piperidinyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.093059
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0744089
• LogD (pH = 7.4): 1.6145751
• Log P: 3.2510712
• 摩尔折射率: 131.0508 cm^3
• 极化性: 49.230587 Å^3
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.86
• LOG S: -5.99
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 7