1-(4-methoxyphenyl)-4-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 736408
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(C(=O)N2CC(N3CCN(c4ccc(cc4)OC)CC3)CCC2)nonc1C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1nonc1C
• InChI: InChI=1S/C20H27N5O3/c1-15-19(22-28-21-15)20(26)25-9-3-4-17(14-25)24-12-10-23(11-13-24)16-5-7-18(27-2)8-6-16/h5-8,17H,3-4,9-14H2,1-2H3
• InChIKey: JTUVWHCADXHQMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.21174678
• LogD (pH = 7.4): 1.248274
• Log P: 1.4420816
• 摩尔折射率: 107.762 cm^3
• 极化性: 39.98222 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.81
• LOG S: -1.97
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 3