1-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl}-2-phenylethan-1-one

• ChemBase编号: 371901
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: n1c(csc1C)CN1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1csc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C18H22N2OS/c1-14-19-17(13-22-14)12-20-9-5-8-16(11-20)18(21)10-15-6-3-2-4-7-15/h2-4,6-7,13,16H,5,8-12H2,1H3
• InChIKey: MOYSKDLHILBFNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl}-2-phenylethanone
• 别名: 1-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.40173
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7594995
• LogD (pH = 7.4): 3.0521827
• Log P: 3.1709554
• 摩尔折射率: 90.2285 cm^3
• 极化性: 35.05365 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.62
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5