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

• ChemBase编号: 632188
• 分子式: C23H32N2O3S
• 平均质量: 416.57678
• 单一同位素质量: 416.21336389
• SMILES: C(=O)(N(Cc1c(ccs1)C)C)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C23H32N2O3S/c1-16(2)25-11-8-19(9-12-25)28-21-14-18(6-7-20(21)27-5)23(26)24(4)15-22-17(3)10-13-29-22/h6-7,10,13-14,16,19H,8-9,11-12,15H2,1-5H3
• InChIKey: QQNRUXZBZODZCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.73154503
• LogD (pH = 7.4): 2.3473375
• Log P: 3.9068606
• 摩尔折射率: 119.0184 cm^3
• 极化性: 45.569973 Å^3
• 极化表面积: 42.01 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: 3.51
• LOG S: -3.65
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5