3-{2-oxo-2-[4-(3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]ethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 636664
• 分子式: C32H37N5O3
• 平均质量: 539.66788
• 单一同位素质量: 539.28964007
• SMILES: C1(=O)NC(CC(=O)N2CCC(Oc3cc(CN4CCN(Cc5cnccc5)CC4)ccc3)CC2)c2c1cccc2
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C32H37N5O3/c38-31(20-30-28-8-1-2-9-29(28)32(39)34-30)37-13-10-26(11-14-37)40-27-7-3-5-24(19-27)22-35-15-17-36(18-16-35)23-25-6-4-12-33-21-25/h1-9,12,19,21,26,30H,10-11,13-18,20,22-23H2,(H,34,39)
• InChIKey: PDHYMFQURXRMCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]ethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-{2-oxo-2-[4-(3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]ethyl}-2,3-dihydroisoindol-1-one
• 别名: 3-{2-oxo-2-[4-(3-{[4-(3-pyridinylmethyl)-1-piperazinyl]methyl}phenoxy)-1-piperidinyl]ethyl}-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 14.245706
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1324949
• LogD (pH = 7.4): 1.604358
• Log P: 2.1614904
• 摩尔折射率: 155.6902 cm^3
• 极化性: 59.973618 Å^3
• 极化表面积: 78.01 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: 6
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.34
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 8