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

• ChemBase编号: 649591
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1c(noc1CN1CC(N(Cc2ccccc2)C)CCC1)c1ccccc1
• Canonical SMILES: CN(C1CCCN(C1)Cc1onc(n1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-25(15-18-9-4-2-5-10-18)20-13-8-14-26(16-20)17-21-23-22(24-27-21)19-11-6-3-7-12-19/h2-7,9-12,20H,8,13-17H2,1H3
• InChIKey: CREWEPDOHDTFOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9357951
• LogD (pH = 7.4): 2.4079323
• Log P: 4.409835
• 摩尔折射率: 119.7978 cm^3
• 极化性: 42.39276 Å^3
• 极化表面积: 45.4 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: 4.18
• LOG S: -2.2
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6