4-(1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-4-yl)pyridine

• ChemBase编号: 436737
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: N1(Cc2cc(OCc3ncccc3)ccc2)CCC(CC1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)C1CCN(CC1)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C23H25N3O/c1-2-11-25-22(5-1)18-27-23-6-3-4-19(16-23)17-26-14-9-21(10-15-26)20-7-12-24-13-8-20/h1-8,11-13,16,21H,9-10,14-15,17-18H2
• InChIKey: DTLHMNVTOGKAGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-4-yl)pyridine
• IUPAC传统名: 4-(1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-4-yl)pyridine
• 别名: 2-({3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]phenoxy}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23138823
• LogD (pH = 7.4): 2.0539188
• Log P: 3.3987606
• 摩尔折射率: 107.6261 cm^3
• 极化性: 42.0302 Å^3
• 极化表面积: 38.25 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: 2.42
• LOG S: -1.58
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6