dimethyl[3-(2-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}phenoxy)propyl]amine

• ChemBase编号: 852060
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(noc(c1)C)C1N(Cc2c(OCCCN(C)C)cccc2)CCCC1
• Canonical SMILES: CN(CCCOc1ccccc1CN1CCCCC1c1noc(c1)C)C
• InChI: InChI=1S/C21H31N3O2/c1-17-15-19(22-26-17)20-10-6-7-13-24(20)16-18-9-4-5-11-21(18)25-14-8-12-23(2)3/h4-5,9,11,15,20H,6-8,10,12-14,16H2,1-3H3
• InChIKey: OARVBRJVJBUGDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[3-(2-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}phenoxy)propyl]amine
• IUPAC传统名: dimethyl[3-(2-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}phenoxy)propyl]amine
• 别名: N,N-dimethyl-3-(2-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]methyl}phenoxy)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5007459
• LogD (pH = 7.4): 1.283748
• Log P: 3.2679498
• 摩尔折射率: 106.5178 cm^3
• 极化性: 40.92302 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.81
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 8