2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide

• ChemBase编号: 448213
• 分子式: C22H27N3O4S
• 平均质量: 429.53248
• 单一同位素质量: 429.17222736
• SMILES: c1(c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC)C(=O)NCCc1ncsc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCc1cscn1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C22H27N3O4S/c1-28-18-4-5-20(19(12-18)21(26)23-9-6-16-13-30-14-24-16)29-17-7-10-25(11-8-17)22(27)15-2-3-15/h4-5,12-15,17H,2-3,6-11H2,1H3,(H,23,26)
• InChIKey: NXLJHWLNWJVLMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxy-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.72326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4671776
• LogD (pH = 7.4): 1.467463
• Log P: 1.4674668
• 摩尔折射率: 114.0792 cm^3
• 极化性: 43.789227 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -4.92
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7