(2E)-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-3-(pyridin-3-yl)prop-2-en-1-one

• ChemBase编号: 485211
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)/C=C/c2cnccc2)CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)/C=C/c1cccnc1
• InChI: InChI=1S/C23H26N2O3/c1-16-12-20(13-17(2)23(16)28-3)22(27)19-7-5-11-25(15-19)21(26)9-8-18-6-4-10-24-14-18/h4,6,8-10,12-14,19H,5,7,11,15H2,1-3H3/b9-8+
• InChIKey: CHPPLUFXXOOOLJ-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-3-(pyridin-3-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-3-(pyridin-3-yl)prop-2-en-1-one
• 别名: (4-methoxy-3,5-dimethylphenyl){1-[(2E)-3-(3-pyridinyl)-2-propenoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.627531
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3351586
• LogD (pH = 7.4): 3.410183
• Log P: 3.411252
• 摩尔折射率: 111.1092 cm^3
• 极化性: 42.007793 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.63
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4