1-(cyclobutylmethyl)-3-hydroxy-3-{[methyl(pyridin-3-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 700010
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN(Cc1cnccc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC1CCC1)Cc1cccnc1
• InChI: InChI=1S/C18H27N3O2/c1-20(12-16-7-3-9-19-11-16)14-18(23)8-4-10-21(17(18)22)13-15-5-2-6-15/h3,7,9,11,15,23H,2,4-6,8,10,12-14H2,1H3
• InChIKey: GHWSTLLSKKIAOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-hydroxy-3-{[methyl(pyridin-3-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-hydroxy-3-{[methyl(pyridin-3-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-hydroxy-3-{[methyl(3-pyridinylmethyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.443056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6490178
• LogD (pH = 7.4): 0.124430425
• Log P: 1.0441186
• 摩尔折射率: 90.2303 cm^3
• 极化性: 35.26269 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 1.9
• LOG S: -1.48
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6