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

• ChemBase编号: 832885
• 分子式: C23H29N3O5
• 平均质量: 427.49346
• 单一同位素质量: 427.21072104
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCOCC2)CCC1)CC1OCCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C23H29N3O5/c27-21(24-9-12-30-13-10-24)16-4-2-8-25(14-16)19-7-1-6-18-20(19)23(29)26(22(18)28)15-17-5-3-11-31-17/h1,6-7,16-17H,2-5,8-15H2
• InChIKey: VXEAVDOZHNVIRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-[3-(4-morpholinylcarbonyl)-1-piperidinyl]-2-(tetrahydro-2-furanylmethyl)-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): 1.0946202
• LogD (pH = 7.4): 1.0946586
• Log P: 1.0946592
• 摩尔折射率: 115.8128 cm^3
• 极化性: 43.373505 Å^3
• 极化表面积: 79.39 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: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.47
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4