1-(3-chlorophenyl)-4-({4-[(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)piperazine

• ChemBase编号: 532925
• 分子式: C30H32ClN5O2
• 平均质量: 530.06038
• 单一同位素质量: 529.22445297
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CCC(CC1)Oc1ccc(CN2CCN(c3cc(Cl)ccc3)CC2)cc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C30H32ClN5O2/c31-24-4-3-5-25(20-24)34-18-16-33(17-19-34)21-23-7-9-26(10-8-23)38-27-11-14-35(15-12-27)30(37)28-22-36-13-2-1-6-29(36)32-28/h1-10,13,20,22,27H,11-12,14-19,21H2
• InChIKey: GNKSIWVQDBETPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-({4-[(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-({4-[(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)piperazine
• 别名: 2-{[4-(4-{[4-(3-chlorophenyl)-1-piperazinyl]methyl}phenoxy)-1-piperidinyl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2317245
• LogD (pH = 7.4): 3.9296627
• Log P: 4.3792844
• 摩尔折射率: 152.3165 cm^3
• 极化性: 57.47664 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.98
• LOG S: -6.25
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6