1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine

• ChemBase编号: 649752
• 分子式: C28H36N6O2
• 平均质量: 488.62444
• 单一同位素质量: 488.28997442
• SMILES: n1c(noc1CN(C1CCN(c2ccc(C(=O)N3CCN(CC3)CC)cc2)CC1)C)c1ccccc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C28H36N6O2/c1-3-32-17-19-34(20-18-32)28(35)23-9-11-25(12-10-23)33-15-13-24(14-16-33)31(2)21-26-29-27(30-36-26)22-7-5-4-6-8-22/h4-12,24H,3,13-21H2,1-2H3
• InChIKey: VMZWYYTWHXEJPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine
• 别名: 1-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.28264952
• LogD (pH = 7.4): 2.941196
• Log P: 3.7037425
• 摩尔折射率: 155.575 cm^3
• 极化性: 54.815563 Å^3
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.27
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 6