3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-methylthiophen-2-yl)methyl]benzamide

• ChemBase编号: 360741
• 分子式: C22H26N2O3S
• 平均质量: 398.51844
• 单一同位素质量: 398.1664137
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCc3sc(cc3)C)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccc(s1)C)C1CC1
• InChI: InChI=1S/C22H26N2O3S/c1-15-5-8-20(28-15)14-23-21(25)17-3-2-4-19(13-17)27-18-9-11-24(12-10-18)22(26)16-6-7-16/h2-5,8,13,16,18H,6-7,9-12,14H2,1H3,(H,23,25)
• InChIKey: GCVPRUVJFSKNDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-methylthiophen-2-yl)methyl]benzamide
• IUPAC传统名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-methylthiophen-2-yl)methyl]benzamide
• 别名: 3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[(5-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.450416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2066026
• LogD (pH = 7.4): 3.2066028
• Log P: 3.2066028
• 摩尔折射率: 110.1766 cm^3
• 极化性: 42.02393 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -5.79
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6