2-[5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,2-oxazol-3-yl]pyridine

• ChemBase编号: 688117
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c(cc(o1)CN1C(CCn2c(ncc2)C)CCCC1)c1ncccc1
• Canonical SMILES: Cc1nccn1CCC1CCCCN1Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H25N5O/c1-16-21-10-13-24(16)12-8-17-6-3-5-11-25(17)15-18-14-20(23-26-18)19-7-2-4-9-22-19/h2,4,7,9-10,13-14,17H,3,5-6,8,11-12,15H2,1H3
• InChIKey: YQTTVUZSVSIMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,2-oxazol-3-yl]pyridine
• IUPAC传统名: 2-[5-({2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,2-oxazol-3-yl]pyridine
• 别名: 2-[5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}methyl)-3-isoxazolyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.686736
• LogD (pH = 7.4): 0.7626438
• Log P: 2.4005272
• 摩尔折射率: 101.2143 cm^3
• 极化性: 40.00163 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -1.42
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6