3-methoxy-N-methyl-4-[(1-methylpiperidin-4-yl)oxy]-N-[2-(oxan-4-yl)ethyl]benzamide

• ChemBase编号: 431361
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C)cc1)OC)N(CCC1CCOCC1)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C22H34N2O4/c1-23-11-7-19(8-12-23)28-20-5-4-18(16-21(20)26-3)22(25)24(2)13-6-17-9-14-27-15-10-17/h4-5,16-17,19H,6-15H2,1-3H3
• InChIKey: QUROGRCZDILBMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-methyl-4-[(1-methylpiperidin-4-yl)oxy]-N-[2-(oxan-4-yl)ethyl]benzamide
• IUPAC传统名: 3-methoxy-N-methyl-4-[(1-methylpiperidin-4-yl)oxy]-N-[2-(oxan-4-yl)ethyl]benzamide
• 别名: 3-methoxy-N-methyl-4-[(1-methyl-4-piperidinyl)oxy]-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0587057
• LogD (pH = 7.4): 0.70090055
• Log P: 1.7711036
• 摩尔折射率: 111.2788 cm^3
• 极化性: 42.90111 Å^3
• 极化表面积: 51.24 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: 0
• Log P: 1.17
• LOG S: -2.39
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6