3-hydroxy-1-[(3-methylphenyl)methyl]-3-({[(6-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 778890
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCc1cccc(n1)C
• InChI: InChI=1S/C21H27N3O2/c1-16-6-3-8-18(12-16)14-24-11-5-10-21(26,20(24)25)15-22-13-19-9-4-7-17(2)23-19/h3-4,6-9,12,22,26H,5,10-11,13-15H2,1-2H3
• InChIKey: RCKZCKXAFWRMBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-({[(6-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-({[(6-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(3-methylbenzyl)-3-({[(6-methyl-2-pyridinyl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.449535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1740648
• LogD (pH = 7.4): 1.4829309
• Log P: 1.8866613
• 摩尔折射率: 102.1157 cm^3
• 极化性: 39.907795 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: 2.5
• LOG S: -4.18
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6