N-[(3S)-2-oxoazepan-3-yl]-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 843922
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C1(C(=O)N[C@@H]2C(=O)NCCCC2)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)C1(Cc2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C21H29N3O2/c25-19-18(10-4-5-11-22-19)23-20(26)21(24-12-6-1-7-13-24)14-16-8-2-3-9-17(16)15-21/h2-3,8-9,18H,1,4-7,10-15H2,(H,22,25)(H,23,26)/t18-/m0/s1
• InChIKey: UYXXKPKTGGRNOA-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxoazepan-3-yl]-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-2-(piperidin-1-yl)-1,3-dihydroindene-2-carboxamide
• 别名: N-[(3S)-2-oxo-3-azepanyl]-2-(1-piperidinyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.684391
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.011607499
• LogD (pH = 7.4): 1.7112714
• Log P: 2.2332287
• 摩尔折射率: 102.0116 cm^3
• 极化性: 39.704422 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.8
• LOG S: -2.05
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3