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

• ChemBase编号: 509856
• 分子式: C30H31N5O3
• 平均质量: 509.59884
• 单一同位素质量: 509.24268988
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(CC2)c2ccccc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C30H31N5O3/c36-28(34-18-16-32(17-19-34)24-7-2-1-3-8-24)23-11-14-33(15-12-23)26-10-4-9-25-27(26)30(38)35(29(25)37)21-22-6-5-13-31-20-22/h1-10,13,20,23H,11-12,14-19,21H2
• InChIKey: WDWNQHNNTXZWEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9081795
• LogD (pH = 7.4): 2.9826543
• Log P: 2.9837036
• 摩尔折射率: 147.6419 cm^3
• 极化性: 54.70751 Å^3
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -5.3
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5