N-[(5-chlorothiophen-2-yl)methyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 496559
• 分子式: C19H23ClN2O3S
• 平均质量: 394.91552
• 单一同位素质量: 394.11179129
• SMILES: s1c(ccc1CNC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC)Cl
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C19H23ClN2O3S/c1-22-9-7-14(8-10-22)25-16-5-3-13(11-17(16)24-2)19(23)21-12-15-4-6-18(20)26-15/h3-6,11,14H,7-10,12H2,1-2H3,(H,21,23)
• InChIKey: PTQFBMQZRSHULJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.515419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33620998
• LogD (pH = 7.4): 2.0957518
• Log P: 3.166421
• 摩尔折射率: 103.8778 cm^3
• 极化性: 40.250122 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.75
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5