N-(4-fluoro-2-methylphenyl)-3-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 708075
• 分子式: C19H24FN3OS
• 平均质量: 361.4767632
• 单一同位素质量: 361.16241162
• SMILES: n1csc(c1)CN1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)Cc1cncs1
• InChI: InChI=1S/C19H24FN3OS/c1-14-9-16(20)5-6-18(14)22-19(24)7-4-15-3-2-8-23(11-15)12-17-10-21-13-25-17/h5-6,9-10,13,15H,2-4,7-8,11-12H2,1H3,(H,22,24)
• InChIKey: XKHSAYFRPALMQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0133418
• LogD (pH = 7.4): 2.7854164
• Log P: 3.5805345
• 摩尔折射率: 100.6091 cm^3
• 极化性: 37.702194 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.24
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6