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

• ChemBase编号: 844332
• 分子式: C22H27N3O3S
• 平均质量: 413.53308
• 单一同位素质量: 413.17731274
• SMILES: n1c(csc1C)C(NC(=O)c1cc(OC2CCN(C(=O)C3CC3)CC2)ccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NC(c1csc(n1)C)C)C1CC1
• InChI: InChI=1S/C22H27N3O3S/c1-14(20-13-29-15(2)24-20)23-21(26)17-4-3-5-19(12-17)28-18-8-10-25(11-9-18)22(27)16-6-7-16/h3-5,12-14,16,18H,6-11H2,1-2H3,(H,23,26)
• InChIKey: XCNNGUZNRXGVKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.478513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0790982
• LogD (pH = 7.4): 2.0799434
• Log P: 2.0799544
• 摩尔折射率: 111.8512 cm^3
• 极化性: 43.00183 Å^3
• 极化表面积: 71.53 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: 1.19
• LOG S: -5.41
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6