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

• ChemBase编号: 487916
• 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)CN1CCC(N2Cc3c(CC2)cccc3)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCC(CC1)N1CCc3c(C1)cccc3)cccc2)N1CCCC1
• InChI: InChI=1S/C27H33N5O/c33-27(30-13-5-6-14-30)26-24(32-15-4-3-9-25(32)28-26)20-29-16-11-23(12-17-29)31-18-10-21-7-1-2-8-22(21)19-31/h1-4,7-9,15,23H,5-6,10-14,16-20H2
• InChIKey: PWPNEYCWBREROX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-(1-{[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-piperidinyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5083721
• LogD (pH = 7.4): 1.2492139
• Log P: 2.5017552
• 摩尔折射率: 133.7707 cm^3
• 极化性: 50.45197 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: 2.3
• LOG S: -3.55
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4