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

• ChemBase编号: 525174
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)/C=C/c2cnccc2)CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)/C=C/c1cccnc1
• InChI: InChI=1S/C22H24N2O3/c1-16-13-19(27-2)8-9-20(16)22(26)18-6-4-12-24(15-18)21(25)10-7-17-5-3-11-23-14-17/h3,5,7-11,13-14,18H,4,6,12,15H2,1-2H3/b10-7+
• InChIKey: JVIYJHAZMKSFNI-JXMROGBWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.67569
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8217373
• LogD (pH = 7.4): 2.8967617
• Log P: 2.8978307
• 摩尔折射率: 106.068 cm^3
• 极化性: 40.24202 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: 3.19
• LOG S: -3.81
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4