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

• ChemBase编号: 792471
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c12c(CN(CC3CCN(CC3)C)CCc3ccc(cc3)OC)cccc1non2
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1cccc2c1non2)CC1CCN(CC1)C
• InChI: InChI=1S/C23H30N4O2/c1-26-13-10-19(11-14-26)16-27(15-12-18-6-8-21(28-2)9-7-18)17-20-4-3-5-22-23(20)25-29-24-22/h3-9,19H,10-17H2,1-2H3
• InChIKey: POWCQJFJTBENMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.164302
• LogD (pH = 7.4): -1.0452088
• Log P: 3.6075351
• 摩尔折射率: 116.7774 cm^3
• 极化性: 45.762276 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.12
• LOG S: -1.04
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7