N-{4-[4-({imidazo[1,2-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]phenyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 467010
• 分子式: C27H27N5O3
• 平均质量: 469.53498
• 单一同位素质量: 469.21138975
• SMILES: n12c(ncc1CNC1CCN(c3ccc(NC(=O)c4cc5c(OCO5)cc4)cc3)CC1)cccc2
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccc(cc1)N1CCC(CC1)NCc1cnc2n1cccc2
• InChI: InChI=1S/C27H27N5O3/c33-27(19-4-9-24-25(15-19)35-18-34-24)30-21-5-7-22(8-6-21)31-13-10-20(11-14-31)28-16-23-17-29-26-3-1-2-12-32(23)26/h1-9,12,15,17,20,28H,10-11,13-14,16,18H2,(H,30,33)
• InChIKey: TZOCPXZMZXIXCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-({imidazo[1,2-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]phenyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{4-[4-({imidazo[1,2-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]phenyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(4-{4-[(imidazo[1,2-a]pyridin-3-ylmethyl)amino]-1-piperidinyl}phenyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.646112
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.45729718
• LogD (pH = 7.4): 1.2344099
• Log P: 2.870944
• 摩尔折射率: 136.3119 cm^3
• 极化性: 50.933502 Å^3
• 极化表面积: 80.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.04
• LOG S: -5.2
• 极化表面积: 80.13 Å^2
• 可自由旋转的化学键: 6