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

• ChemBase编号: 847688
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCc1nc2c([nH]1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CNCC1(O)CCCN(C1=O)CC1CCCCC1
• InChI: InChI=1S/C22H32N4O2/c1-16-8-9-18-19(12-16)25-20(24-18)13-23-15-22(28)10-5-11-26(21(22)27)14-17-6-3-2-4-7-17/h8-9,12,17,23,28H,2-7,10-11,13-15H2,1H3,(H,24,25)
• InChIKey: WGDCGJPRXXDHDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.675971
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.84762126
• LogD (pH = 7.4): 2.3831177
• Log P: 2.6407263
• 摩尔折射率: 109.5732 cm^3
• 极化性: 44.08848 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.32
• LOG S: -4.84
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6