5-{[({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)amino]methyl}-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 851367
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNCc1c(OCC(CN2CCCCC2)O)cccc1)C
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CNCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C25H34N4O3/c1-27-22-11-10-19(14-23(22)28(2)25(27)31)15-26-16-20-8-4-5-9-24(20)32-18-21(30)17-29-12-6-3-7-13-29/h4-5,8-11,14,21,26,30H,3,6-7,12-13,15-18H2,1-2H3
• InChIKey: NYDHWBLBGHDGJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)amino]methyl}-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-{[({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)amino]methyl}-1,3-dimethyl-1,3-benzodiazol-2-one
• 别名: 5-[({2-[2-hydroxy-3-(1-piperidinyl)propoxy]benzyl}amino)methyl]-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 14.079105
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.155169
• LogD (pH = 7.4): 0.2370948
• Log P: 2.5992346
• 摩尔折射率: 126.674 cm^3
• 极化性: 49.06387 Å^3
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.38
• LOG S: -4.09
• 极化表面积: 71.66 Å^2
• 可自由旋转的化学键: 9