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

• ChemBase编号: 555171
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(onc(c1)C)CN(C1CCN(c2ccc(c3occc3)cc2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)c1ccco1)Cc1onc(c1)C
• InChI: InChI=1S/C21H25N3O2/c1-16-14-20(26-22-16)15-23(2)18-9-11-24(12-10-18)19-7-5-17(6-8-19)21-4-3-13-25-21/h3-8,13-14,18H,9-12,15H2,1-2H3
• InChIKey: OFXJMUWNAMIZPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-yl)phenyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(furan-2-yl)phenyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-amine
• 别名: 1-[4-(2-furyl)phenyl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19353107
• LogD (pH = 7.4): 1.9630458
• Log P: 2.9559577
• 摩尔折射率: 103.9884 cm^3
• 极化性: 40.31329 Å^3
• 极化表面积: 45.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.89
• 极化表面积: 45.65 Å^2
• 可自由旋转的化学键: 5