N-benzyl-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-N-methylpiperidin-3-amine

• ChemBase编号: 407827
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H27N3O3/c1-15-18(14-25-3)19(21-26-15)20(24)23-11-7-10-17(13-23)22(2)12-16-8-5-4-6-9-16/h4-6,8-9,17H,7,10-14H2,1-3H3
• InChIKey: WORYELQAKMLUBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-N-methylpiperidin-3-amine
• IUPAC传统名: N-benzyl-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-N-methylpiperidin-3-amine
• 别名: N-benzyl-1-{[4-(methoxymethyl)-5-methyl-3-isoxazolyl]carbonyl}-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.74869376
• LogD (pH = 7.4): 0.943613
• Log P: 2.3056543
• 摩尔折射率: 102.5595 cm^3
• 极化性: 38.574352 Å^3
• 极化表面积: 58.81 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: 0.68
• LOG S: -2.39
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6