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

• ChemBase编号: 761359
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C22H28N2O3S/c1-14-10-18(11-15(2)22(14)27-4)21(26)17-6-5-9-24(12-17)20(25)8-7-19-16(3)23-13-28-19/h10-11,13,17H,5-9,12H2,1-4H3
• InChIKey: KHEXFKJNYBIOTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: (4-methoxy-3,5-dimethylphenyl){1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.631718
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.47067
• LogD (pH = 7.4): 3.4709992
• Log P: 3.4710033
• 摩尔折射率: 111.9108 cm^3
• 极化性: 42.619644 Å^3
• 极化表面积: 59.5 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: 3.43
• LOG S: -4.55
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5