1-[4-(4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase编号: 501388
• 分子式: C29H35ClN4O3
• 平均质量: 523.0662
• 单一同位素质量: 522.23976868
• SMILES: c1(CC(=O)N2CCC(CC2)Oc2ccc(CN3CCN(c4cc(Cl)ccc4)CC3)cc2)c(onc1C)C
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1ccc(cc1)OC1CCN(CC1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C29H35ClN4O3/c1-21-28(22(2)37-31-21)19-29(35)34-12-10-27(11-13-34)36-26-8-6-23(7-9-26)20-32-14-16-33(17-15-32)25-5-3-4-24(30)18-25/h3-9,18,27H,10-17,19-20H2,1-2H3
• InChIKey: CHIGMHCWNZAKMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethanone
• 别名: 1-(3-chlorophenyl)-4-[4-({1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-piperidinyl}oxy)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7396541
• LogD (pH = 7.4): 3.4332073
• Log P: 3.882773
• 摩尔折射率: 148.0447 cm^3
• 极化性: 56.0817 Å^3
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -5.74
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 7