1-[(3-{[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 582803
• 分子式: C31H36N4O4
• 平均质量: 528.64194
• 单一同位素质量: 528.27365565
• SMILES: C1(C(=O)N2CCC(Oc3cc(CN4CCN(Cc5cnccc5)CC4)ccc3)CC2)Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C31H36N4O4/c36-31(30-23-37-28-8-1-2-9-29(28)39-30)35-13-10-26(11-14-35)38-27-7-3-5-24(19-27)21-33-15-17-34(18-16-33)22-25-6-4-12-32-20-25/h1-9,12,19-20,26,30H,10-11,13-18,21-23H2
• InChIKey: KXKPXWBYPPTUGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(3-{[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-(3-{[1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-4-piperidinyl]oxy}benzyl)-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• Acid pKa: 12.688346
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.47027057
• LogD (pH = 7.4): 2.2071211
• Log P: 2.7642558
• 摩尔折射率: 149.4936 cm^3
• 极化性: 58.499493 Å^3
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.51
• LOG S: -2.19
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 7