1-(5-{[(2,1,3-benzoxadiazol-5-ylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 404629
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: c12c(non1)ccc(c2)CNCc1cc(OCC(CN2CCCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCc1ccc2c(c1)non2
• InChI: InChI=1S/C23H30N4O4/c1-29-22-8-6-18(14-24-13-17-5-7-20-21(11-17)26-31-25-20)12-23(22)30-16-19(28)15-27-9-3-2-4-10-27/h5-8,11-12,19,24,28H,2-4,9-10,13-16H2,1H3
• InChIKey: OUTSROYJPKPMPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(2,1,3-benzoxadiazol-5-ylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(5-{[(2,1,3-benzoxadiazol-5-ylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-(5-{[(2,1,3-benzoxadiazol-5-ylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078935
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.4111536
• LogD (pH = 7.4): -0.097329035
• Log P: 2.5294237
• 摩尔折射率: 119.0454 cm^3
• 极化性: 47.11156 Å^3
• 极化表面积: 92.88 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: 8
• 质子供体: 2
• Log P: 2.42
• LOG S: -2.6
• 极化表面积: 92.88 Å^2
• 可自由旋转的化学键: 9