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

• ChemBase编号: 491779
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(C1CN(Cc2cnccc2)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C20H24N2O3/c1-24-18-8-7-16(11-19(18)25-2)20(23)17-6-4-10-22(14-17)13-15-5-3-9-21-12-15/h3,5,7-9,11-12,17H,4,6,10,13-14H2,1-2H3
• InChIKey: JIAIMUNFTBVBDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.54041
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2156482
• LogD (pH = 7.4): 1.911265
• Log P: 2.3648849
• 摩尔折射率: 97.4152 cm^3
• 极化性: 37.795986 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -1.69
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4