3-hydroxy-3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}-1-[(3-methylphenyl)methyl]piperidin-2-one

• ChemBase编号: 454628
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN(C1CCN(CC1)C)C)O
• Canonical SMILES: CN1CCC(CC1)N(CC1(O)CCCN(C1=O)Cc1cccc(c1)C)C
• InChI: InChI=1S/C21H33N3O2/c1-17-6-4-7-18(14-17)15-24-11-5-10-21(26,20(24)25)16-23(3)19-8-12-22(2)13-9-19/h4,6-7,14,19,26H,5,8-13,15-16H2,1-3H3
• InChIKey: ZJOFRRWBFLWOCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}-1-[(3-methylphenyl)methyl]piperidin-2-one
• 别名: 3-hydroxy-1-(3-methylbenzyl)-3-{[methyl(1-methyl-4-piperidinyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.464652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5533488
• LogD (pH = 7.4): -1.1834353
• Log P: 1.5768726
• 摩尔折射率: 106.3365 cm^3
• 极化性: 41.298416 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -1.48
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5