N-[2-(oxolan-2-ylmethoxy)phenyl]-4-(pyridin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 489528
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCN(c2ncccc2)CC1)Nc1c(OCC2OCCC2)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)Nc1ccccc1OCC1CCCO1
• InChI: InChI=1S/C21H26N4O3/c26-21(25-13-11-24(12-14-25)20-9-3-4-10-22-20)23-18-7-1-2-8-19(18)28-16-17-6-5-15-27-17/h1-4,7-10,17H,5-6,11-16H2,(H,23,26)
• InChIKey: BBHDQBPRUOUCJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(oxolan-2-ylmethoxy)phenyl]-4-(pyridin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[2-(oxolan-2-ylmethoxy)phenyl]-4-(pyridin-2-yl)piperazine-1-carboxamide
• 别名: 4-pyridin-2-yl-N-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.863418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8336781
• LogD (pH = 7.4): 2.6587565
• Log P: 2.7007055
• 摩尔折射率: 108.8142 cm^3
• 极化性: 40.83295 Å^3
• 极化表面积: 66.93 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: 0.92
• LOG S: -2.77
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5