(2,1,3-benzoxadiazol-4-ylmethyl)(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 779426
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c12c(CN(CC3CCN(Cc4c(OC)cccc4)CC3)CCOC)cccc1non2
• Canonical SMILES: COCCN(Cc1cccc2c1non2)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H32N4O3/c1-29-15-14-28(18-21-7-5-8-22-24(21)26-31-25-22)16-19-10-12-27(13-11-19)17-20-6-3-4-9-23(20)30-2/h3-9,19H,10-18H2,1-2H3
• InChIKey: VESQZAWFLPMYML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-ylmethyl)(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: (2,1,3-benzoxadiazol-4-ylmethyl)(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• 别名: (2,1,3-benzoxadiazol-4-ylmethyl){[1-(2-methoxybenzyl)-4-piperidinyl]methyl}(2-methoxyethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.0955021
• LogD (pH = 7.4): -0.09013887
• Log P: 3.2718985
• 摩尔折射率: 123.0659 cm^3
• 极化性: 48.358208 Å^3
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.08
• LOG S: -1.28
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 8