2-[({1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 655224
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(n(ccn1)CCC)CN1CC(OCc2ncccc2)CCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C18H26N4O/c1-2-10-22-12-9-20-18(22)14-21-11-5-7-17(13-21)23-15-16-6-3-4-8-19-16/h3-4,6,8-9,12,17H,2,5,7,10-11,13-15H2,1H3
• InChIKey: OIAQQBNXZOPFPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 2-[({1-[(1-propyl-1H-imidazol-2-yl)methyl]-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): 0.68838906
• LogD (pH = 7.4): 1.8676447
• Log P: 1.979207
• 摩尔折射率: 91.24 cm^3
• 极化性: 35.6574 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -0.91
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7