2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-1-oxo-N-[(3S)-piperidin-3-yl]-2,3-dihydro-1H-isoindole-4-carboxamide

• ChemBase编号: 639694
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)c2c(C1)c(C(=O)N[C@@H]1CNCCC1)ccc2)CCc1ncn(c1)C
• Canonical SMILES: Cn1cnc(c1)CCN1Cc2c(C1=O)cccc2C(=O)N[C@H]1CCCNC1
• InChI: InChI=1S/C20H25N5O2/c1-24-11-15(22-13-24)7-9-25-12-18-16(5-2-6-17(18)20(25)27)19(26)23-14-4-3-8-21-10-14/h2,5-6,11,13-14,21H,3-4,7-10,12H2,1H3,(H,23,26)/t14-/m0/s1
• InChIKey: BPTGLTUYIMJHIC-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-1-oxo-N-[(3S)-piperidin-3-yl]-2,3-dihydro-1H-isoindole-4-carboxamide
• IUPAC传统名: 2-[2-(1-methylimidazol-4-yl)ethyl]-1-oxo-N-[(3S)-piperidin-3-yl]-3H-isoindole-4-carboxamide
• 别名: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-1-oxo-N-[(3S)-piperidin-3-yl]isoindoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.2680645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5512755
• LogD (pH = 7.4): -1.7870119
• Log P: 0.3461068
• 摩尔折射率: 104.0364 cm^3
• 极化性: 38.969677 Å^3
• 极化表面积: 79.26 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: 2
• Log P: -0.87
• LOG S: -2.45
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5