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

• ChemBase编号: 335995
• 分子式: C21H27N5O4
• 平均质量: 413.47018
• 单一同位素质量: 413.20630437
• SMILES: c1(C(=O)N2CC(N3CCN(Cc4cc5c(OCO5)cc4)CC3)CCC2)nonc1C
• Canonical SMILES: O=C(c1nonc1C)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N5O4/c1-15-20(23-30-22-15)21(27)26-6-2-3-17(13-26)25-9-7-24(8-10-25)12-16-4-5-18-19(11-16)29-14-28-18/h4-5,11,17H,2-3,6-10,12-14H2,1H3
• InChIKey: GANIKSBFJPNXJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0387498
• LogD (pH = 7.4): 0.638699
• Log P: 1.0563393
• 摩尔折射率: 111.1798 cm^3
• 极化性: 42.174995 Å^3
• 极化表面积: 84.17 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: 8
• 质子供体: 0
• Log P: 2.42
• LOG S: -0.03
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 4