1-[1,3-dioxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(naphthalen-1-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 340803
• 分子式: C31H28N4O3
• 平均质量: 504.57902
• 单一同位素质量: 504.21614078
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2c3c(ccc2)cccc3)CCC1)Cc1cnccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1)NCc1cccc2c1cccc2
• InChI: InChI=1S/C31H28N4O3/c36-29(33-18-23-10-3-9-22-8-1-2-12-25(22)23)24-11-6-16-34(20-24)27-14-4-13-26-28(27)31(38)35(30(26)37)19-21-7-5-15-32-17-21/h1-5,7-10,12-15,17,24H,6,11,16,18-20H2,(H,33,36)
• InChIKey: BDOMYBJVHBSISZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dioxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(naphthalen-1-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-N-(naphthalen-1-ylmethyl)piperidine-3-carboxamide
• 别名: 1-[1,3-dioxo-2-(3-pyridinylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(1-naphthylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.242458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.81985
• LogD (pH = 7.4): 3.890643
• Log P: 3.8916452
• 摩尔折射率: 147.1054 cm^3
• 极化性: 56.26891 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 5.03
• LOG S: -6.65
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6