N-ethyl-N-[2-phenyl-1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)ethyl]oxane-4-carboxamide

• ChemBase编号: 721659
• 分子式: C31H42N2O3
• 平均质量: 490.67678
• 单一同位素质量: 490.31954321
• SMILES: N(C(=O)C1CCOCC1)(C(C1CCN(Cc2c(OCC=C)cccc2)CC1)Cc1ccccc1)CC
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)C(N(C(=O)C1CCOCC1)CC)Cc1ccccc1
• InChI: InChI=1S/C31H42N2O3/c1-3-20-36-30-13-9-8-12-28(30)24-32-18-14-26(15-19-32)29(23-25-10-6-5-7-11-25)33(4-2)31(34)27-16-21-35-22-17-27/h3,5-13,26-27,29H,1,4,14-24H2,2H3
• InChIKey: XPGFKAHFGYLJGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-phenyl-1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)ethyl]oxane-4-carboxamide
• IUPAC传统名: N-ethyl-N-[2-phenyl-1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)ethyl]oxane-4-carboxamide
• 别名: N-(1-{1-[2-(allyloxy)benzyl]-4-piperidinyl}-2-phenylethyl)-N-ethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2792737
• LogD (pH = 7.4): 4.0463276
• Log P: 5.0532374
• 摩尔折射率: 147.304 cm^3
• 极化性: 57.33781 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.39
• LOG S: -3.56
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 10