N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)oxane-2-carboxamide

• ChemBase编号: 638771
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)CC)C1OCCCC1
• Canonical SMILES: CCN(C(=O)C1CCCCO1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C23H36N2O2/c1-3-25(23(26)22-10-6-7-17-27-22)18-20-11-14-24(15-12-20)16-13-21-9-5-4-8-19(21)2/h4-5,8-9,20,22H,3,6-7,10-18H2,1-2H3
• InChIKey: HWKRBSSMKVHUHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)oxane-2-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)oxane-2-carboxamide
• 别名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.356362
• LogD (pH = 7.4): 1.7952689
• Log P: 3.6760352
• 摩尔折射率: 112.0265 cm^3
• 极化性: 43.459087 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.74
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7