4-{1-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperidin-4-yl}pyridine

• ChemBase编号: 795412
• 分子式: C19H23ClN2O2
• 平均质量: 346.85112
• 单一同位素质量: 346.14480567
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: COc1c(CN2CCC(CC2)c2ccncc2)cc(cc1OC)Cl
• InChI: InChI=1S/C19H23ClN2O2/c1-23-18-12-17(20)11-16(19(18)24-2)13-22-9-5-15(6-10-22)14-3-7-21-8-4-14/h3-4,7-8,11-12,15H,5-6,9-10,13H2,1-2H3
• InChIKey: PNVLUQPNDDHGHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperidin-4-yl}pyridine
• IUPAC传统名: 4-{1-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperidin-4-yl}pyridine
• 别名: 4-[1-(5-chloro-2,3-dimethoxybenzyl)piperidin-4-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.064809
• LogD (pH = 7.4): 2.8576164
• Log P: 3.2568614
• 摩尔折射率: 96.9606 cm^3
• 极化性: 37.68448 Å^3
• 极化表面积: 34.59 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: 3.0
• LOG S: -1.98
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5