3-hydroxy-1-methyl-3-({methyl[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 741932
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C1(C(=O)N(CCC1)C)(CN(Cc1nc2c([nH]1)c(ccc2)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)C)Cc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C17H24N4O2/c1-12-6-4-7-13-15(12)19-14(18-13)10-20(2)11-17(23)8-5-9-21(3)16(17)22/h4,6-7,23H,5,8-11H2,1-3H3,(H,18,19)
• InChIKey: RADZVKIZQQJZLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-methyl-3-({methyl[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-methyl-3-({methyl[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-methyl-3-({methyl[(7-methyl-1H-benzimidazol-2-yl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 11.763436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9625848
• LogD (pH = 7.4): 0.613121
• Log P: 0.9094911
• 摩尔折射率: 89.1229 cm^3
• 极化性: 35.604492 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -1.61
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4