1-[(3,4-dimethylphenyl)methyl]-4-[2-(3-hydroxypiperidin-1-yl)acetyl]piperazin-2-one

• ChemBase编号: 679410
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CN2CC(O)CCC2)CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H29N3O3/c1-15-5-6-17(10-16(15)2)11-22-8-9-23(14-20(22)26)19(25)13-21-7-3-4-18(24)12-21/h5-6,10,18,24H,3-4,7-9,11-14H2,1-2H3
• InChIKey: OXQPNOJEKVZSTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-[2-(3-hydroxypiperidin-1-yl)acetyl]piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-[2-(3-hydroxypiperidin-1-yl)acetyl]piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-[(3-hydroxy-1-piperidinyl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.885602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.71339494
• LogD (pH = 7.4): 0.6407142
• Log P: 0.7822086
• 摩尔折射率: 101.618 cm^3
• 极化性: 39.06402 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.08
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4