5-chloro-2-methoxy-4-[5-(piperidin-1-ylmethyl)pyridin-2-yl]pyridine

• ChemBase编号: 415283
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: c1(c2ncc(CN3CCCCC3)cc2)c(cnc(c1)OC)Cl
• Canonical SMILES: COc1ncc(c(c1)c1ccc(cn1)CN1CCCCC1)Cl
• InChI: InChI=1S/C17H20ClN3O/c1-22-17-9-14(15(18)11-20-17)16-6-5-13(10-19-16)12-21-7-3-2-4-8-21/h5-6,9-11H,2-4,7-8,12H2,1H3
• InChIKey: ZRJRLPMJLIGTLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methoxy-4-[5-(piperidin-1-ylmethyl)pyridin-2-yl]pyridine
• IUPAC传统名: 5-chloro-2-methoxy-4-[5-(piperidin-1-ylmethyl)pyridin-2-yl]pyridine
• 别名: 5'-chloro-2'-methoxy-5-(piperidin-1-ylmethyl)-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26655456
• LogD (pH = 7.4): 1.9112399
• Log P: 3.4035704
• 摩尔折射率: 88.7746 cm^3
• 极化性: 35.740402 Å^3
• 极化表面积: 38.25 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: 3.05
• LOG S: -3.11
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4