3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide

• ChemBase编号: 622902
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)N(Cc3nccs3)C)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)N(Cc1nccs1)C)C1CC1
• InChI: InChI=1S/C21H25N3O3S/c1-23(14-19-22-9-12-28-19)20(25)16-3-2-4-18(13-16)27-17-7-10-24(11-8-17)21(26)15-5-6-15/h2-4,9,12-13,15,17H,5-8,10-11,14H2,1H3
• InChIKey: DGOKQNXJVGAUJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6033021
• LogD (pH = 7.4): 1.6034936
• Log P: 1.603496
• 摩尔折射率: 107.6625 cm^3
• 极化性: 41.249016 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 0.37
• LOG S: -3.44
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6