4-[(1-acetylpiperidin-4-yl)oxy]-N-[(4-ethylphenyl)methyl]-3-methoxy-N-methylbenzamide

• ChemBase编号: 351856
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: C(=O)(N(Cc1ccc(cc1)CC)C)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)N(Cc1ccc(cc1)CC)C
• InChI: InChI=1S/C25H32N2O4/c1-5-19-6-8-20(9-7-19)17-26(3)25(29)21-10-11-23(24(16-21)30-4)31-22-12-14-27(15-13-22)18(2)28/h6-11,16,22H,5,12-15,17H2,1-4H3
• InChIKey: YNGKZCGXTVASGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-[(4-ethylphenyl)methyl]-3-methoxy-N-methylbenzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-[(4-ethylphenyl)methyl]-3-methoxy-N-methylbenzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-N-(4-ethylbenzyl)-3-methoxy-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.892059
• LogD (pH = 7.4): 2.8920593
• Log P: 2.8920593
• 摩尔折射率: 121.8333 cm^3
• 极化性: 46.60506 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.11
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5