N-(2-hydroxyethyl)-4-methoxy-N-methyl-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 707285
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: C(=O)(c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1ccc(c(c1)OC1CCN(CC1)C(C)C)OC)C
• InChI: InChI=1S/C19H30N2O4/c1-14(2)21-9-7-16(8-10-21)25-18-13-15(5-6-17(18)24-4)19(23)20(3)11-12-22/h5-6,13-14,16,22H,7-12H2,1-4H3
• InChIKey: ZLDKZDLNRQQKAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-4-methoxy-N-methyl-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-methylbenzamide
• 别名: N-(2-hydroxyethyl)-3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.574233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1094165
• LogD (pH = 7.4): -0.49369246
• Log P: 1.0659828
• 摩尔折射率: 98.767 cm^3
• 极化性: 38.036934 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.52
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7