1-(2-phenylethyl)-4-[4-(piperidin-1-yl)butanoyl]piperazin-2-one

• ChemBase编号: 521808
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(CC(=O)N(CC1)CCc1ccccc1)C(=O)CCCN1CCCCC1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)CCc1ccccc1)CCCN1CCCCC1
• InChI: InChI=1S/C21H31N3O2/c25-20(10-7-14-22-12-5-2-6-13-22)24-17-16-23(21(26)18-24)15-11-19-8-3-1-4-9-19/h1,3-4,8-9H,2,5-7,10-18H2
• InChIKey: QLAGIEICPSIZCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-4-[4-(piperidin-1-yl)butanoyl]piperazin-2-one
• IUPAC传统名: 1-(2-phenylethyl)-4-[4-(piperidin-1-yl)butanoyl]piperazin-2-one
• 别名: 1-(2-phenylethyl)-4-[4-(1-piperidinyl)butanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.461016
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7083443
• LogD (pH = 7.4): -0.33768374
• Log P: 1.6446046
• 摩尔折射率: 104.3835 cm^3
• 极化性: 40.437023 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.93
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7