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

• ChemBase编号: 777010
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: c1(C(=O)N2CC(N3CCN(Cc4cc5c(OCO5)cc4)CC3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H30N4O4/c1-16-22(17(2)31-24-16)23(28)27-7-3-4-19(14-27)26-10-8-25(9-11-26)13-18-5-6-20-21(12-18)30-15-29-20/h5-6,12,19H,3-4,7-11,13-15H2,1-2H3
• InChIKey: DZWZMMONRWDSIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(3,5-dimethyl-4-isoxazolyl)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): -0.47948763
• LogD (pH = 7.4): 1.2083023
• Log P: 1.6457504
• 摩尔折射率: 117.7729 cm^3
• 极化性: 44.77027 Å^3
• 极化表面积: 71.28 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: 7
• 质子供体: 0
• Log P: 2.19
• LOG S: -1.8
• 极化表面积: 71.28 Å^2
• 可自由旋转的化学键: 4