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

• ChemBase编号: 333907
• 分子式: C30H30N4O3
• 平均质量: 494.5842
• 单一同位素质量: 494.23179084
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NC2c3c(CCC2)cccc3)CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccncc1)NC1CCCc2c1cccc2
• InChI: InChI=1S/C30H30N4O3/c35-28(32-25-9-3-6-21-5-1-2-7-23(21)25)22-13-17-33(18-14-22)26-10-4-8-24-27(26)30(37)34(29(24)36)19-20-11-15-31-16-12-20/h1-2,4-5,7-8,10-12,15-16,22,25H,3,6,9,13-14,17-19H2,(H,32,35)
• InChIKey: SDIRVIQDVPHEBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.056021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6254888
• LogD (pH = 7.4): 3.7334354
• Log P: 3.7350538
• 摩尔折射率: 142.991 cm^3
• 极化性: 53.481663 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.05
• LOG S: -6.94
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5