N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)oxolane-2-carboxamide

• ChemBase编号: 777736
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNC(=O)C2OCCC2)cccn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)C1CCCO1
• InChI: InChI=1S/C22H28N4O3/c1-28-19-8-3-2-7-18(19)25-11-13-26(14-12-25)21-17(6-4-10-23-21)16-24-22(27)20-9-5-15-29-20/h2-4,6-8,10,20H,5,9,11-16H2,1H3,(H,24,27)
• InChIKey: SNCXADXGOIDSHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)oxolane-2-carboxamide
• IUPAC传统名: N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)oxolane-2-carboxamide
• 别名: N-({2-[4-(2-methoxyphenyl)-1-piperazinyl]-3-pyridinyl}methyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.673997
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7469665
• LogD (pH = 7.4): 2.4038694
• Log P: 2.4268906
• 摩尔折射率: 113.3119 cm^3
• 极化性: 42.683987 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -4.41
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5