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

• ChemBase编号: 777679
• 分子式: C31H37N3O4
• 平均质量: 515.64318
• 单一同位素质量: 515.27840668
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCC(Cc3ccccc3)CC2)CCC1)CC1OCCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C31H37N3O4/c35-29(32-16-13-23(14-17-32)19-22-7-2-1-3-8-22)24-9-5-15-33(20-24)27-12-4-11-26-28(27)31(37)34(30(26)36)21-25-10-6-18-38-25/h1-4,7-8,11-12,23-25H,5-6,9-10,13-21H2
• InChIKey: HTLBXKHJKYIYTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-{3-[(4-benzyl-1-piperidinyl)carbonyl]-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): 4.028878
• LogD (pH = 7.4): 4.028917
• Log P: 4.0289173
• 摩尔折射率: 148.1249 cm^3
• 极化性: 55.81241 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.1
• LOG S: -6.2
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6