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

• ChemBase编号: 577238
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)C2CCOCC2)cccn1
• Canonical SMILES: O=C(C1CCOCC1)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H30N4O2/c1-18-5-2-3-7-21(18)26-11-13-27(14-12-26)22-20(6-4-10-24-22)17-25-23(28)19-8-15-29-16-9-19/h2-7,10,19H,8-9,11-17H2,1H3,(H,25,28)
• InChIKey: YBTUOQHYJSTPSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.322218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3925917
• LogD (pH = 7.4): 3.0522923
• Log P: 3.0753567
• 摩尔折射率: 116.9009 cm^3
• 极化性: 43.76432 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -4.87
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5