3-{3-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]propyl}pyridine

• ChemBase编号: 730904
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(c1c(cc(cc1)OC)C)C1CN(CCCc2cnccc2)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)CCCc1cccnc1
• InChI: InChI=1S/C22H28N2O2/c1-17-14-20(26-2)9-10-21(17)22(25)19-8-5-13-24(16-19)12-4-7-18-6-3-11-23-15-18/h3,6,9-11,14-15,19H,4-5,7-8,12-13,16H2,1-2H3
• InChIKey: UFOIBIUAZARKIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]propyl}pyridine
• IUPAC传统名: 3-{3-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]propyl}pyridine
• 别名: (4-methoxy-2-methylphenyl)[1-(3-pyridin-3-ylpropyl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.78461
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6613584
• LogD (pH = 7.4): 2.5333836
• Log P: 3.7692072
• 摩尔折射率: 105.3492 cm^3
• 极化性: 40.66405 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.8
• LOG S: -2.71
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7