N-ethyl-N-(2-methylphenyl)-3-[4-(oxan-4-yl)piperazin-1-yl]propanamide

• ChemBase编号: 705697
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N(C(=O)CCN1CCN(C2CCOCC2)CC1)(c1c(C)cccc1)CC
• Canonical SMILES: CCN(c1ccccc1C)C(=O)CCN1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C21H33N3O2/c1-3-24(20-7-5-4-6-18(20)2)21(25)8-11-22-12-14-23(15-13-22)19-9-16-26-17-10-19/h4-7,19H,3,8-17H2,1-2H3
• InChIKey: VCGORZKNPWHSRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-methylphenyl)-3-[4-(oxan-4-yl)piperazin-1-yl]propanamide
• IUPAC传统名: N-ethyl-N-(2-methylphenyl)-3-[4-(oxan-4-yl)piperazin-1-yl]propanamide
• 别名: N-ethyl-N-(2-methylphenyl)-3-[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 19.850712
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3558701
• LogD (pH = 7.4): 0.20351326
• Log P: 1.8820685
• 摩尔折射率: 106.4807 cm^3
• 极化性: 41.362846 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 0.86
• LOG S: -2.56
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6