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

• ChemBase编号: 526161
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCCCCC2)CCC1)CC1OCCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1)N1CCCCCC1
• InChI: InChI=1S/C25H33N3O4/c29-23(26-12-3-1-2-4-13-26)18-8-6-14-27(16-18)21-11-5-10-20-22(21)25(31)28(24(20)30)17-19-9-7-15-32-19/h5,10-11,18-19H,1-4,6-9,12-17H2
• InChIKey: FUMHCERRUYJJEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-[3-(1-azepanylcarbonyl)-1-piperidinyl]-2-(tetrahydro-2-furanylmethyl)-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): 2.6080546
• LogD (pH = 7.4): 2.608094
• Log P: 2.6080945
• 摩尔折射率: 123.4813 cm^3
• 极化性: 46.31853 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.17
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4