[(3-methyl-1,2-oxazol-5-yl)methyl][(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine

• ChemBase编号: 524130
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(onc(c1)C)CN(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCCC(C1)CN(Cc1onc(c1)C)CCc1ccccc1
• InChI: InChI=1S/C20H29N3O/c1-17-13-20(24-21-17)16-23(12-10-18-7-4-3-5-8-18)15-19-9-6-11-22(2)14-19/h3-5,7-8,13,19H,6,9-12,14-16H2,1-2H3
• InChIKey: ICTUZAAIESZNSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methyl-1,2-oxazol-5-yl)methyl][(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine
• IUPAC传统名: [(3-methyl-1,2-oxazol-5-yl)methyl][(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine
• 别名: N-[(3-methylisoxazol-5-yl)methyl]-N-[(1-methylpiperidin-3-yl)methyl]-2-phenylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2872398
• LogD (pH = 7.4): 0.47585526
• Log P: 2.8726573
• 摩尔折射率: 100.0496 cm^3
• 极化性: 38.341343 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.34
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 7