4-{4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(pyridin-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 412510
• 分子式: C32H35N5O4
• 平均质量: 553.6514
• 单一同位素质量: 553.26890463
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3c(OCC)cccc3)CC2)CC1)Cc1ncccc1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C32H35N5O4/c1-2-41-28-12-4-3-10-26(28)35-18-20-36(21-19-35)30(38)23-13-16-34(17-14-23)27-11-7-9-25-29(27)32(40)37(31(25)39)22-24-8-5-6-15-33-24/h3-12,15,23H,2,13-14,16-22H2,1H3
• InChIKey: CHFBUIWHUKHLJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.24686
• LogD (pH = 7.4): 3.264088
• Log P: 3.2643123
• 摩尔折射率: 158.3315 cm^3
• 极化性: 59.074703 Å^3
• 极化表面积: 86.29 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: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -6.71
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5