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

• ChemBase编号: 825495
• 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)CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CCc1scnc1C
• InChI: InChI=1S/C18H23N3O2S/c1-14-17(24-13-20-14)4-5-18(22)21-9-6-16(7-10-21)23-12-15-3-2-8-19-11-15/h2-3,8,11,13,16H,4-7,9-10,12H2,1H3
• InChIKey: SKZNRDROFWDUGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• 别名: 3-[({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-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): 1.0260789
• LogD (pH = 7.4): 1.0857319
• Log P: 1.0865614
• 摩尔折射率: 94.2514 cm^3
• 极化性: 36.313133 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -1.59
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6