1-(3-chlorophenyl)-4-[(3-{2-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine

• ChemBase编号: 590336
• 分子式: C28H34ClN5O3
• 平均质量: 524.05426
• 单一同位素质量: 523.23501765
• SMILES: c1(C(=O)N2C(CCOc3cc(CN4CCN(c5cc(Cl)ccc5)CC4)ccc3)CCCC2)nonc1C
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1nonc1C
• InChI: InChI=1S/C28H34ClN5O3/c1-21-27(31-37-30-21)28(35)34-12-3-2-8-24(34)11-17-36-26-10-4-6-22(18-26)20-32-13-15-33(16-14-32)25-9-5-7-23(29)19-25/h4-7,9-10,18-19,24H,2-3,8,11-17,20H2,1H3
• InChIKey: LRWLSUFAOFEEAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[(3-{2-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-[(3-{2-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine
• 别名: 1-(3-chlorophenyl)-4-[3-(2-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-2-piperidinyl}ethoxy)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1558166
• LogD (pH = 7.4): 3.841506
• Log P: 4.275128
• 摩尔折射率: 146.6458 cm^3
• 极化性: 55.104507 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.49
• LOG S: -5.39
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 8