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

• ChemBase编号: 538451
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(CCC(Oc2cc(C(=O)NCC3COCC3)ccc2OC)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCC1COCC1
• InChI: InChI=1S/C21H32N2O4/c1-15(2)23-9-6-18(7-10-23)27-20-12-17(4-5-19(20)25-3)21(24)22-13-16-8-11-26-14-16/h4-5,12,15-16,18H,6-11,13-14H2,1-3H3,(H,22,24)
• InChIKey: WXSIDBKTBWNGBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.705476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6247537
• LogD (pH = 7.4): -0.009472424
• Log P: 1.5511837
• 摩尔折射率: 106.1717 cm^3
• 极化性: 41.062065 Å^3
• 极化表面积: 60.03 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: 1.82
• LOG S: -3.5
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7