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

• ChemBase编号: 537038
• 分子式: C31H36N4O3
• 平均质量: 512.64254
• 单一同位素质量: 512.27874103
• SMILES: C1(C(=O)N2CCC(Oc3cc(CN4CCN(Cc5cnccc5)CC4)ccc3)CC2)Oc2c(C1)cccc2
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C31H36N4O3/c36-31(30-20-26-7-1-2-9-29(26)38-30)35-13-10-27(11-14-35)37-28-8-3-5-24(19-28)22-33-15-17-34(18-16-33)23-25-6-4-12-32-21-25/h1-9,12,19,21,27,30H,10-11,13-18,20,22-23H2
• InChIKey: XJNPLPCFUMVAAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.693144
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8393553
• LogD (pH = 7.4): 2.576208
• Log P: 3.1333404
• 摩尔折射率: 148.309 cm^3
• 极化性: 57.825603 Å^3
• 极化表面积: 58.14 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: 6
• 质子供体: 0
• Log P: 3.32
• LOG S: -2.59
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 7