1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine

• ChemBase编号: 496522
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c12c(CN3CC(N(CCc4cc(c(cc4)OC)OC)C)CCC3)cccc1non2
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2cccc3c2non3)C)ccc1OC
• InChI: InChI=1S/C23H30N4O3/c1-26(13-11-17-9-10-21(28-2)22(14-17)29-3)19-7-5-12-27(16-19)15-18-6-4-8-20-23(18)25-30-24-20/h4,6,8-10,14,19H,5,7,11-13,15-16H2,1-3H3
• InChIKey: GKNPARBTCOSPOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.24615043
• LogD (pH = 7.4): 1.2129232
• Log P: 3.446666
• 摩尔折射率: 118.2018 cm^3
• 极化性: 46.423615 Å^3
• 极化表面积: 63.86 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: 7
• 质子供体: 0
• Log P: 4.24
• LOG S: -1.49
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 6