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

• ChemBase编号: 345999
• 分子式: C32H30N4O3
• 平均质量: 518.6056
• 单一同位素质量: 518.23179084
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NC(c2c3c(ccc2)cccc3)C)CCC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccncc1)NC(c1cccc2c1cccc2)C
• InChI: InChI=1S/C32H30N4O3/c1-21(25-11-4-8-23-7-2-3-10-26(23)25)34-30(37)24-9-6-18-35(20-24)28-13-5-12-27-29(28)32(39)36(31(27)38)19-22-14-16-33-17-15-22/h2-5,7-8,10-17,21,24H,6,9,18-20H2,1H3,(H,34,37)
• InChIKey: WZCCWXHSYUIWFL-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-(naphthalen-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[1,3-dioxo-2-(pyridin-4-ylmethyl)isoindol-4-yl]-N-[1-(naphthalen-1-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-[1,3-dioxo-2-(4-pyridinylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-[1-(1-naphthyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.190776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1987376
• LogD (pH = 7.4): 4.306603
• Log P: 4.30822
• 摩尔折射率: 151.5242 cm^3
• 极化性: 58.112064 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: 5.33
• LOG S: -7.2
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6