dimethyl[2-(1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}piperidin-2-yl)ethyl]amine

• ChemBase编号: 756947
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: n1c(cc(o1)CN1C(CCN(C)C)CCCC1)c1ccc(cc1)C
• Canonical SMILES: CN(CCC1CCCCN1Cc1onc(c1)c1ccc(cc1)C)C
• InChI: InChI=1S/C20H29N3O/c1-16-7-9-17(10-8-16)20-14-19(24-21-20)15-23-12-5-4-6-18(23)11-13-22(2)3/h7-10,14,18H,4-6,11-13,15H2,1-3H3
• InChIKey: YOWYUTSSZJNWBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}piperidin-2-yl)ethyl]amine
• IUPAC传统名: dimethyl[2-(1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}piperidin-2-yl)ethyl]amine
• 别名: N,N-dimethyl-2-(1-{[3-(4-methylphenyl)-5-isoxazolyl]methyl}-2-piperidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4000158
• LogD (pH = 7.4): 1.167686
• Log P: 3.7344236
• 摩尔折射率: 100.4223 cm^3
• 极化性: 39.82009 Å^3
• 极化表面积: 32.51 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: 2.78
• LOG S: -2.95
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6