1-ethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 750873
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(onc(c1)C)CN(C1CCN(CC1)CC)CCc1ncccc1
• Canonical SMILES: CCN1CCC(CC1)N(Cc1onc(c1)C)CCc1ccccn1
• InChI: InChI=1S/C19H28N4O/c1-3-22-11-8-18(9-12-22)23(15-19-14-16(2)21-24-19)13-7-17-6-4-5-10-20-17/h4-6,10,14,18H,3,7-9,11-13,15H2,1-2H3
• InChIKey: RLKGVMABNKTJCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-ethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine
• 别名: 1-ethyl-N-[(3-methylisoxazol-5-yl)methyl]-N-(2-pyridin-2-ylethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1280103
• LogD (pH = 7.4): -0.5282663
• Log P: 1.5394586
• 摩尔折射率: 97.3443 cm^3
• 极化性: 37.429523 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -1.03
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7