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

• ChemBase编号: 460613
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN(Cc1nc2c([nH]1)c(ccc2)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC1CCC1)Cc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C21H30N4O2/c1-15-6-3-9-17-19(15)23-18(22-17)13-24(2)14-21(27)10-5-11-25(20(21)26)12-16-7-4-8-16/h3,6,9,16,27H,4-5,7-8,10-14H2,1-2H3,(H,22,23)
• InChIKey: YYLQAXQTOQLNHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.763181
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26256856
• LogD (pH = 7.4): 1.8382707
• Log P: 2.134637
• 摩尔折射率: 105.6659 cm^3
• 极化性: 42.245983 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 3.32
• LOG S: -3.0
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6