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

• ChemBase编号: 337737
• 分子式: C30H42N2O2
• 平均质量: 462.66668
• 单一同位素质量: 462.32462859
• SMILES: N(C(=O)C1CCOCC1)(C(C1CCN(Cc2ccc(cc2)CC)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)C1CCOCC1)C(C1CCN(CC1)Cc1ccc(cc1)CC)Cc1ccccc1
• InChI: InChI=1S/C30H42N2O2/c1-3-24-10-12-26(13-11-24)23-31-18-14-27(15-19-31)29(22-25-8-6-5-7-9-25)32(4-2)30(33)28-16-20-34-21-17-28/h5-13,27-29H,3-4,14-23H2,1-2H3
• InChIKey: CGBCFXBRPDMROB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2951884
• LogD (pH = 7.4): 3.9360232
• Log P: 5.437649
• 摩尔折射率: 141.3203 cm^3
• 极化性: 54.998806 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.72
• LOG S: -4.23
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7