N-benzyl-N-butyl-1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide

• ChemBase编号: 562552
• 分子式: C30H37N3O4
• 平均质量: 503.63248
• 单一同位素质量: 503.27840668
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2ccccc2)CCCC)CCC1)CC1OCCC1
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1)Cc1ccccc1
• InChI: InChI=1S/C30H37N3O4/c1-2-3-16-32(19-22-10-5-4-6-11-22)28(34)23-12-8-17-31(20-23)26-15-7-14-25-27(26)30(36)33(29(25)35)21-24-13-9-18-37-24/h4-7,10-11,14-15,23-24H,2-3,8-9,12-13,16-21H2,1H3
• InChIKey: OMFUJOOAWSLCCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-butyl-1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-benzyl-N-butyl-1-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-4-yl]piperidine-3-carboxamide
• 别名: N-benzyl-N-butyl-1-[1,3-dioxo-2-(tetrahydro-2-furanylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3614926
• LogD (pH = 7.4): 4.3615313
• Log P: 4.3615317
• 摩尔折射率: 145.2245 cm^3
• 极化性: 54.771126 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.6
• LOG S: -6.37
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7