2-[({1-[(3-chloro-4-methoxyphenyl)methyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 824677
• 分子式: C19H23ClN2O2
• 平均质量: 346.85112
• 单一同位素质量: 346.14480567
• SMILES: N1(Cc2cc(c(cc2)OC)Cl)CC(OCc2ncccc2)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C19H23ClN2O2/c1-23-19-8-7-15(11-18(19)20)12-22-10-4-6-17(13-22)24-14-16-5-2-3-9-21-16/h2-3,5,7-9,11,17H,4,6,10,12-14H2,1H3
• InChIKey: JEOFQJIQXBGPAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[(3-chloro-4-methoxyphenyl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[(3-chloro-4-methoxyphenyl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 2-({[1-(3-chloro-4-methoxybenzyl)piperidin-3-yl]oxy}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4624033
• LogD (pH = 7.4): 3.063872
• Log P: 3.3678777
• 摩尔折射率: 96.0569 cm^3
• 极化性: 37.79681 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -1.93
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6