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

• ChemBase编号: 590509
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C1(=O)N(CC2CCC2)CCCC1(O)CNCc1ncccc1C
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ncccc1C)CC1CCC1
• InChI: InChI=1S/C18H27N3O2/c1-14-5-3-9-20-16(14)11-19-13-18(23)8-4-10-21(17(18)22)12-15-6-2-7-15/h3,5,9,15,19,23H,2,4,6-8,10-13H2,1H3
• InChIKey: SMSREVKZMSVTTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.45101
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.85604274
• LogD (pH = 7.4): 0.81679076
• Log P: 1.2559639
• 摩尔折射率: 89.4546 cm^3
• 极化性: 35.187336 Å^3
• 极化表面积: 65.46 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: 1.82
• LOG S: -3.12
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6