5-(4-methylpiperidine-1-carbonyl)-2-[2-(piperidin-1-yl)ethyl]-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 361390
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C1(=O)N(Cc2c1ccc(C(=O)N1CCC(CC1)C)c2)CCN1CCCCC1
• Canonical SMILES: CC1CCN(CC1)C(=O)c1ccc2c(c1)CN(C2=O)CCN1CCCCC1
• InChI: InChI=1S/C22H31N3O2/c1-17-7-11-24(12-8-17)21(26)18-5-6-20-19(15-18)16-25(22(20)27)14-13-23-9-3-2-4-10-23/h5-6,15,17H,2-4,7-14,16H2,1H3
• InChIKey: LFVBBKRYABSOSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylpiperidine-1-carbonyl)-2-[2-(piperidin-1-yl)ethyl]-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 5-(4-methylpiperidine-1-carbonyl)-2-[2-(piperidin-1-yl)ethyl]-3H-isoindol-1-one
• 别名: 5-[(4-methylpiperidin-1-yl)carbonyl]-2-(2-piperidin-1-ylethyl)isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 14.834532
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3585757
• LogD (pH = 7.4): 1.4147266
• Log P: 2.3268538
• 摩尔折射率: 109.2079 cm^3
• 极化性: 41.107365 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.42
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4