1-{2-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2-oxoethyl}piperidine-4-carboxamide

• ChemBase编号: 659214
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)CN2CCC(C(=O)N)CC2)C(CN(CC1)Cc1ccccc1)CO
• Canonical SMILES: OCC1CN(CCN1C(=O)CN1CCC(CC1)C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C20H30N4O3/c21-20(27)17-6-8-22(9-7-17)14-19(26)24-11-10-23(13-18(24)15-25)12-16-4-2-1-3-5-16/h1-5,17-18,25H,6-15H2,(H2,21,27)
• InChIKey: VPBWCMZGBRHOKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2-oxoethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2-oxoethyl}piperidine-4-carboxamide
• 别名: 1-{2-[4-benzyl-2-(hydroxymethyl)-1-piperazinyl]-2-oxoethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.01159
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7729313
• LogD (pH = 7.4): -0.9893142
• Log P: -0.48401192
• 摩尔折射率: 104.5176 cm^3
• 极化性: 40.745476 Å^3
• 极化表面积: 90.11 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: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.98
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 6