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

• ChemBase编号: 726152
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)CCc2ccncc2)CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C23H28N2O3/c1-16-13-20(14-17(2)23(16)28-3)22(27)19-5-4-12-25(15-19)21(26)7-6-18-8-10-24-11-9-18/h8-11,13-14,19H,4-7,12,15H2,1-3H3
• InChIKey: PRCPHBKERUMOST-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-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: (4-methoxy-3,5-dimethylphenyl){1-[3-(4-pyridinyl)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): 3.2141628
• LogD (pH = 7.4): 3.3289876
• Log P: 3.3307285
• 摩尔折射率: 110.0159 cm^3
• 极化性: 42.17436 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: 3.14
• LOG S: -4.14
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5