3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-4-(pyridin-2-ylmethyl)piperazin-2-one

• ChemBase编号: 861267
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: C(C1N(Cc2ncccc2)CCNC1=O)C(=O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C23H28N4O2/c28-22(26-13-9-19(10-14-26)18-6-2-1-3-7-18)16-21-23(29)25-12-15-27(21)17-20-8-4-5-11-24-20/h1-8,11,19,21H,9-10,12-17H2,(H,25,29)
• InChIKey: CBYDXZXTGPQHCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-4-(pyridin-2-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-4-(pyridin-2-ylmethyl)piperazin-2-one
• 别名: 3-[2-oxo-2-(4-phenyl-1-piperidinyl)ethyl]-4-(2-pyridinylmethyl)-2-piperazinone

理论计算性质

Provided by Chembridge

• Log P: 2.07
• LOG S: -2.47
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 111.6866 cm^3
• 极化性: 43.60515 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.93378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.164246
• LogD (pH = 7.4): 1.3374628
• Log P: 1.3401849