ethyl 4-{4-[4-({imidazo[1,2-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]benzoyl}piperazine-1-carboxylate

• ChemBase编号: 453084
• 分子式: C27H34N6O3
• 平均质量: 490.59726
• 单一同位素质量: 490.26923898
• SMILES: n12c(ncc1CNC1CCN(c3ccc(C(=O)N4CCN(C(=O)OCC)CC4)cc3)CC1)cccc2
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1cnc2n1cccc2
• InChI: InChI=1S/C27H34N6O3/c1-2-36-27(35)32-17-15-31(16-18-32)26(34)21-6-8-23(9-7-21)30-13-10-22(11-14-30)28-19-24-20-29-25-5-3-4-12-33(24)25/h3-9,12,20,22,28H,2,10-11,13-19H2,1H3
• InChIKey: VGWIFGLEQZMDCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{4-[4-({imidazo[1,2-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]benzoyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{4-[4-({imidazo[1,2-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]benzoyl}piperazine-1-carboxylate
• 别名: ethyl 4-(4-{4-[(imidazo[1,2-a]pyridin-3-ylmethyl)amino]-1-piperidinyl}benzoyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8190407
• LogD (pH = 7.4): -0.13253032
• Log P: 1.5039312
• 摩尔折射率: 140.5768 cm^3
• 极化性: 52.76633 Å^3
• 极化表面积: 82.42 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: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -6.16
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 5