(2,1,3-benzoxadiazol-5-ylmethyl)[(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine

• ChemBase编号: 784221
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c12c(non1)ccc(c2)CN(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(Cc1ccc2c(c1)non2)CCc1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-25-12-9-19(10-13-25)16-26(14-11-18-5-3-2-4-6-18)17-20-7-8-21-22(15-20)24-27-23-21/h2-8,15,19H,9-14,16-17H2,1H3
• InChIKey: OXIKAIBZXITQSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)[(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)[(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl)[(1-methyl-4-piperidinyl)methyl](2-phenylethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9937074
• LogD (pH = 7.4): -0.6980307
• Log P: 3.7652066
• 摩尔折射率: 110.3142 cm^3
• 极化性: 43.268837 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 4.37
• LOG S: -1.16
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7