1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 411503
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1)C)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C24H33N3O3/c1-15-12-20(13-16(2)24(15)30-6)23(29)19-8-7-11-27(14-19)22(28)10-9-21-17(3)25-26(5)18(21)4/h12-13,19H,7-11,14H2,1-6H3
• InChIKey: QSZWPBYJYVLLQP-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-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: (4-methoxy-3,5-dimethylphenyl){1-[3-(1,3,5-trimethyl-1H-pyrazol-4-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): 3.304672
• LogD (pH = 7.4): 3.3071606
• Log P: 3.3071926
• 摩尔折射率: 130.8174 cm^3
• 极化性: 45.16903 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -5.48
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5