4-[4-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 582669
• 分子式: C32H34N4O3
• 平均质量: 522.63736
• 单一同位素质量: 522.26309097
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C32H34N4O3/c37-30(35-16-11-24(12-17-35)20-23-6-2-1-3-7-23)26-13-18-34(19-14-26)28-10-4-9-27-29(28)32(39)36(31(27)38)22-25-8-5-15-33-21-25/h1-10,15,21,24,26H,11-14,16-20,22H2
• InChIKey: VKYSFZYRSWUULU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[(4-benzyl-1-piperidinyl)carbonyl]-1-piperidinyl}-2-(3-pyridinylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8893435
• LogD (pH = 7.4): 3.9602184
• Log P: 3.9612217
• 摩尔折射率: 152.4799 cm^3
• 极化性: 57.16855 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.04
• LOG S: -6.57
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6