1-[(4-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 780840
• 分子式: C31H36N4O4
• 平均质量: 528.64194
• 单一同位素质量: 528.27365565
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)CC(COc2ccc(CN3CCN(Cc4cnccc4)CC3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCCC(C1)COc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C31H36N4O4/c36-31(27-7-10-29-30(17-27)39-23-38-29)35-12-2-4-26(21-35)22-37-28-8-5-24(6-9-28)19-33-13-15-34(16-14-33)20-25-3-1-11-32-18-25/h1,3,5-11,17-18,26H,2,4,12-16,19-23H2
• InChIKey: OWASDRTZMZCGMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(4-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-(4-{[1-(1,3-benzodioxol-5-ylcarbonyl)-3-piperidinyl]methoxy}benzyl)-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0189219
• LogD (pH = 7.4): 2.7625399
• Log P: 3.3441575
• 摩尔折射率: 150.4486 cm^3
• 极化性: 58.277084 Å^3
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.48
• LOG S: -2.81
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 8