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

• ChemBase编号: 687614
• 分子式: C22H32N6O2
• 平均质量: 412.52848
• 单一同位素质量: 412.25867429
• SMILES: c1(nonc1C)CNC1CCN(c2ccc(C(=O)N3CCN(CC3)CC)cc2)CC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1nonc1C
• InChI: InChI=1S/C22H32N6O2/c1-3-26-12-14-28(15-13-26)22(29)18-4-6-20(7-5-18)27-10-8-19(9-11-27)23-16-21-17(2)24-30-25-21/h4-7,19,23H,3,8-16H2,1-2H3
• InChIKey: CRRPWYIWVYTBJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2334461
• LogD (pH = 7.4): -0.03396505
• Log P: 0.7531283
• 摩尔折射率: 119.366 cm^3
• 极化性: 44.470367 Å^3
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.65
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 5