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

• ChemBase编号: 500565
• 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(Cc1cnccc1)C)O
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C21H27N3O2/c1-17-6-3-7-18(12-17)15-24-11-5-9-21(26,20(24)25)16-23(2)14-19-8-4-10-22-13-19/h3-4,6-8,10,12-13,26H,5,9,11,14-16H2,1-2H3
• InChIKey: SJHWSUSXZGTZNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6362622
• LogD (pH = 7.4): 1.1371862
• Log P: 2.0568671
• 摩尔折射率: 103.3411 cm^3
• 极化性: 39.98411 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: 2.54
• LOG S: -2.34
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6