2-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 728248
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(C1CN(Cc2ncccc2)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C19H22N2O2/c1-23-18-9-4-6-15(12-18)19(22)16-7-5-11-21(13-16)14-17-8-2-3-10-20-17/h2-4,6,8-10,12,16H,5,7,11,13-14H2,1H3
• InChIKey: LHWSJOWIMJAGSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 2-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}pyridine
• 别名: (3-methoxyphenyl)[1-(2-pyridinylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.348858
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1336447
• LogD (pH = 7.4): 2.469546
• Log P: 2.604028
• 摩尔折射率: 90.4298 cm^3
• 极化性: 35.28461 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: -2.1
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4