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

• ChemBase编号: 758469
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCCN1CCCCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCCN1CCCCC1
• InChI: InChI=1S/C21H33N3O2/c1-18-7-5-8-19(15-18)16-24-13-6-9-21(26,20(24)25)17-22-10-14-23-11-3-2-4-12-23/h5,7-8,15,22,26H,2-4,6,9-14,16-17H2,1H3
• InChIKey: KPTYCDLPXNOOGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452627
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2073101
• LogD (pH = 7.4): 0.34325618
• Log P: 2.036029
• 摩尔折射率: 105.7518 cm^3
• 极化性: 41.298416 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.66
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7