4-ethenyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 859366
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N(C(=O)c1ccc(C=C)cc1)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccc(cc1)C=C)CC1CCCO1
• InChI: InChI=1S/C23H34N2O3/c1-3-19-6-8-21(9-7-19)23(26)25(18-22-5-4-15-28-22)17-20-10-12-24(13-11-20)14-16-27-2/h3,6-9,20,22H,1,4-5,10-18H2,2H3
• InChIKey: QNZBGBSXHLQCDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethenyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-ethenyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-4-vinylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23880346
• LogD (pH = 7.4): 1.425915
• Log P: 2.8669608
• 摩尔折射率: 114.1834 cm^3
• 极化性: 43.90968 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -2.81
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8