2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 656626
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(CC(=O)N2CC(OCc3cnccc3)CCC2)sc(nc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)Cc1sc(nc1C)C
• InChI: InChI=1S/C18H23N3O2S/c1-13-17(24-14(2)20-13)9-18(22)21-8-4-6-16(11-21)23-12-15-5-3-7-19-10-15/h3,5,7,10,16H,4,6,8-9,11-12H2,1-2H3
• InChIKey: ZSGYYKNUMPPHHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 3-[({1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.160432
• LogD (pH = 7.4): 1.2216114
• Log P: 1.2224604
• 摩尔折射率: 93.7163 cm^3
• 极化性: 36.233078 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.66
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5