2-{4-[(3-phenyloxolan-3-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 664902
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(CC2(c3ccccc3)COCC2)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCN(CC1)CC1(CCOC1)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c22-19(26)18-7-4-9-23-20(18)25-12-10-24(11-13-25)15-21(8-14-27-16-21)17-5-2-1-3-6-17/h1-7,9H,8,10-16H2,(H2,22,26)
• InChIKey: PMYHZFXHBFJKKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-phenyloxolan-3-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[(3-phenyloxolan-3-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[(3-phenyltetrahydrofuran-3-yl)methyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742963
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.76056325
• LogD (pH = 7.4): 1.0216835
• Log P: 1.8007652
• 摩尔折射率: 106.8033 cm^3
• 极化性: 40.252495 Å^3
• 极化表面积: 71.69 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: 1
• Log P: 1.66
• LOG S: -3.29
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 5