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

• ChemBase编号: 788945
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN(Cc1ncccc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1cccc(c1)C)Cc1ccccn1
• InChI: InChI=1S/C21H27N3O2/c1-17-7-5-8-18(13-17)14-24-12-6-10-21(26,20(24)25)16-23(2)15-19-9-3-4-11-22-19/h3-5,7-9,11,13,26H,6,10,12,14-16H2,1-2H3
• InChIKey: XWNRPUUBMLSXRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.441079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2140931
• LogD (pH = 7.4): 1.8215117
• Log P: 2.138339
• 摩尔折射率: 102.8189 cm^3
• 极化性: 39.984962 Å^3
• 极化表面积: 56.67 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.67
• 极化表面积: 56.67 Å^2