4-[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]pyridine

• ChemBase编号: 421322
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(C(=O)N2CCC(CC2)c2ccncc2)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCC(CC1)c1ccncc1)OC
• InChI: InChI=1S/C19H22N2O3/c1-23-16-3-4-18(24-2)17(13-16)19(22)21-11-7-15(8-12-21)14-5-9-20-10-6-14/h3-6,9-10,13,15H,7-8,11-12H2,1-2H3
• InChIKey: INVHKOYGRWHENM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]pyridine
• IUPAC传统名: 4-[1-(2,5-dimethoxybenzoyl)piperidin-4-yl]pyridine
• 别名: 4-[1-(2,5-dimethoxybenzoyl)-4-piperidinyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.894271
• LogD (pH = 7.4): 2.0076966
• Log P: 2.0094125
• 摩尔折射率: 92.4849 cm^3
• 极化性: 35.369564 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.31
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4