3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 584216
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)CCc1scnc1C
• InChI: InChI=1S/C18H23N3O2S/c1-14-17(24-13-20-14)7-8-18(22)21-10-4-6-16(11-21)23-12-15-5-2-3-9-19-15/h2-3,5,9,13,16H,4,6-8,10-12H2,1H3
• InChIKey: IMSMMIBKJQFLHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 93.5084 cm^3
• 极化性: 36.314236 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6169635
• LogD (pH = 7.4): 1.6253285
• Log P: 1.6254363

Provided by Chembridge

• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -1.53