4-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 579956
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(C1CN(Cc2ccncc2)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C19H22N2O2/c1-23-18-6-2-4-16(12-18)19(22)17-5-3-11-21(14-17)13-15-7-9-20-10-8-15/h2,4,6-10,12,17H,3,5,11,13-14H2,1H3
• InChIKey: IVWRPJLPSXTWHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 4-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}pyridine
• 别名: (3-methoxyphenyl)[1-(4-pyridinylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.349659
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22965059
• LogD (pH = 7.4): 1.9654742
• Log P: 2.522556
• 摩尔折射率: 90.952 cm^3
• 极化性: 35.2835 Å^3
• 极化表面积: 42.43 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: 2.86
• LOG S: -1.77
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4