N-(2-methoxyethyl)-1-(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 664380
• 分子式: C21H37N5O2
• 平均质量: 391.55078
• 单一同位素质量: 391.29472545
• SMILES: c1(n(ccn1)C(C)C)CN1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1nccn1C(C)C
• InChI: InChI=1S/C21H37N5O2/c1-17(2)26-13-8-22-20(26)16-24-11-6-19(7-12-24)25-10-4-5-18(15-25)21(27)23-9-14-28-3/h8,13,17-19H,4-7,9-12,14-16H2,1-3H3,(H,23,27)
• InChIKey: DNCNJWOTFVKKTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(1-isopropylimidazol-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-[(1-isopropyl-1H-imidazol-2-yl)methyl]-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.8790045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.545113
• LogD (pH = 7.4): -2.1901422
• Log P: 0.49198022
• 摩尔折射率: 112.388 cm^3
• 极化性: 43.705124 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.92
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8