4-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 460571
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCCCCC2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C28H33N3O4/c1-35-22-11-9-20(10-12-22)19-31-27(33)23-7-6-8-24(25(23)28(31)34)29-17-13-21(14-18-29)26(32)30-15-4-2-3-5-16-30/h6-12,21H,2-5,13-19H2,1H3
• InChIKey: UTWCYEBXBSGNHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(1-azepanylcarbonyl)-1-piperidinyl]-2-(4-methoxybenzyl)-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): 3.6002777
• LogD (pH = 7.4): 3.6003983
• Log P: 3.6003997
• 摩尔折射率: 136.4564 cm^3
• 极化性: 51.075558 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.08
• LOG S: -5.45
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4