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

• ChemBase编号: 495442
• 分子式: C21H28N2O4S
• 平均质量: 404.52302
• 单一同位素质量: 404.17697839
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2cscc2)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1cscc1)OC
• InChI: InChI=1S/C21H28N2O4S/c1-25-11-8-22-21(24)19-4-3-18(26-2)13-20(19)27-17-5-9-23(10-6-17)14-16-7-12-28-15-16/h3-4,7,12-13,15,17H,5-6,8-11,14H2,1-2H3,(H,22,24)
• InChIKey: ACBVTDZWHPIPMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(3-thienylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.198495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36423755
• LogD (pH = 7.4): 1.4087676
• Log P: 2.2169654
• 摩尔折射率: 111.1725 cm^3
• 极化性: 42.68036 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.84
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7