N-(2-fluorophenyl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 562071
• 分子式: C22H28FN3OS
• 平均质量: 401.5406232
• 单一同位素质量: 401.19371175
• SMILES: n1c(sc2c1CCCC2)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C22H28FN3OS/c23-17-7-1-2-8-18(17)24-21(27)12-11-16-6-5-13-26(14-16)15-22-25-19-9-3-4-10-20(19)28-22/h1-2,7-8,16H,3-6,9-15H2,(H,24,27)
• InChIKey: JQWTZCKSODGVGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(2-fluorophenyl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-(2-fluorophenyl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2281072
• LogD (pH = 7.4): 3.949298
• Log P: 4.4664497
• 摩尔折射率: 112.1073 cm^3
• 极化性: 42.40589 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.974437

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.73
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6