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

• ChemBase编号: 839305
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCc1ncccc1C
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ncccc1C)CC1CCCCC1
• InChI: InChI=1S/C20H31N3O2/c1-16-7-5-11-22-18(16)13-21-15-20(25)10-6-12-23(19(20)24)14-17-8-3-2-4-9-17/h5,7,11,17,21,25H,2-4,6,8-10,12-15H2,1H3
• InChIKey: QKZZXLQTKGYCBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-hydroxy-3-({[(3-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-hydroxy-3-({[(3-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-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): 0.03309459
• LogD (pH = 7.4): 1.7059281
• Log P: 2.1451013
• 摩尔折射率: 98.6566 cm^3
• 极化性: 38.86978 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: 2.93
• LOG S: -3.78
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6