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

• ChemBase编号: 353818
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1cc(OCC(CN2CCCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C25H34N4O3/c1-28(17-25-26-21-8-4-5-9-22(21)27-25)15-19-10-11-23(31-2)24(14-19)32-18-20(30)16-29-12-6-3-7-13-29/h4-5,8-11,14,20,30H,3,6-7,12-13,15-18H2,1-2H3,(H,26,27)
• InChIKey: MBFNWWLKOYYCLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480065
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5088412
• LogD (pH = 7.4): 1.4782599
• Log P: 2.9218736
• 摩尔折射率: 126.5008 cm^3
• 极化性: 50.64523 Å^3
• 极化表面积: 73.85 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: 6
• 质子供体: 2
• Log P: 3.3
• LOG S: -2.86
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 9