1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 583135
• 分子式: C27H33N5O
• 平均质量: 443.58382
• 单一同位素质量: 443.2685107
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(C2Cc3c(CC2)cccc3)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCN(CC1)C1CCc3c(C1)cccc3)cccc2)N1CCCC1
• InChI: InChI=1S/C27H33N5O/c33-27(31-12-5-6-13-31)26-24(32-14-4-3-9-25(32)28-26)20-29-15-17-30(18-16-29)23-11-10-21-7-1-2-8-22(21)19-23/h1-4,7-9,14,23H,5-6,10-13,15-20H2
• InChIKey: RJDBSPUPBVHURU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 2-(1-pyrrolidinylcarbonyl)-3-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]methyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12856959
• LogD (pH = 7.4): 1.8506997
• Log P: 3.1150656
• 摩尔折射率: 133.3959 cm^3
• 极化性: 50.377018 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.69
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4