1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 654779
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C19H25N3O2S/c1-14-18(25-13-20-14)9-10-19(23)22-11-3-4-16(12-22)21-15-5-7-17(24-2)8-6-15/h5-8,13,16,21H,3-4,9-12H2,1-2H3
• InChIKey: PRDKQFDYKQBZRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: N-(4-methoxyphenyl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8389025
• LogD (pH = 7.4): 2.1938875
• Log P: 2.2009668
• 摩尔折射率: 101.2774 cm^3
• 极化性: 38.33261 Å^3
• 极化表面积: 54.46 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: 2.36
• LOG S: -4.25
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5