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

• ChemBase编号: 541511
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: N1(Cc2ccncc2)CC(OCc2ncccc2)CCC1
• Canonical SMILES: n1ccc(cc1)CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C17H21N3O/c1-2-8-19-16(4-1)14-21-17-5-3-11-20(13-17)12-15-6-9-18-10-7-15/h1-2,4,6-10,17H,3,5,11-14H2
• InChIKey: MWBDLLAONPZZRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(pyridin-4-ylmethyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 2-({[1-(pyridin-4-ylmethyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 2-({[1-(4-pyridinylmethyl)-3-piperidinyl]oxy}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8097598
• LogD (pH = 7.4): 0.96466726
• Log P: 1.7038318
• 摩尔折射率: 82.632 cm^3
• 极化性: 32.506065 Å^3
• 极化表面积: 38.25 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: 0.98
• LOG S: 0.2
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5