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

• ChemBase编号: 503661
• 分子式: C23H36N2O4
• 平均质量: 404.54294
• 单一同位素质量: 404.26750764
• SMILES: C(=O)(N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC)C1CCOCC1
• Canonical SMILES: COCCN(C(=O)C1CCOCC1)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C23H36N2O4/c1-27-16-13-25(23(26)20-9-14-29-15-10-20)17-19-7-11-24(12-8-19)18-21-5-3-4-6-22(21)28-2/h3-6,19-20H,7-18H2,1-2H3
• InChIKey: STHUBCTYYWVXCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.94840276
• LogD (pH = 7.4): 0.81634945
• Log P: 1.8453028
• 摩尔折射率: 115.3984 cm^3
• 极化性: 44.97048 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -1.5
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7