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

• ChemBase编号: 397486
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: c1(C(=O)N2CC(N3CCN(Cc4cc5c(OCO5)cc4)CC3)CCC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H32N4O4/c1-2-4-20-14-21(25-32-20)24(29)28-8-3-5-19(16-28)27-11-9-26(10-12-27)15-18-6-7-22-23(13-18)31-17-30-22/h6-7,13-14,19H,2-5,8-12,15-17H2,1H3
• InChIKey: TZIOHGODYDBYKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(5-propyl-3-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): 0.7016053
• LogD (pH = 7.4): 2.4023488
• Log P: 2.8673215
• 摩尔折射率: 121.9344 cm^3
• 极化性: 46.687683 Å^3
• 极化表面积: 71.28 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: 7
• 质子供体: 0
• Log P: 2.98
• LOG S: -1.75
• 极化表面积: 71.28 Å^2
• 可自由旋转的化学键: 4