3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[(1R,2S)-2-phenylcyclohexyl]benzamide

• ChemBase编号: 833001
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: C(=O)(N[C@H]1[C@H](c2ccccc2)CCCC1)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1
• InChI: InChI=1S/C26H34N2O3/c1-28-16-14-21(15-17-28)31-24-13-12-20(18-25(24)30-2)26(29)27-23-11-7-6-10-22(23)19-8-4-3-5-9-19/h3-5,8-9,12-13,18,21-23H,6-7,10-11,14-17H2,1-2H3,(H,27,29)/t22-,23+/m0/s1
• InChIKey: VQIGXWMYOIQTDK-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[(1R,2S)-2-phenylcyclohexyl]benzamide
• IUPAC传统名: 3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[(1R,2S)-2-phenylcyclohexyl]benzamide
• 别名: 3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]-N-[(1R*,2S*)-2-phenylcyclohexyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.793562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2268251
• LogD (pH = 7.4): 2.9863613
• Log P: 4.057073
• 摩尔折射率: 123.9914 cm^3
• 极化性: 48.12002 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.62
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5