4-(2,2-diphenylethyl)-3-{2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 666490
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1(C(CC(=O)N2CCC(CC2)CO)C(=O)NCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: OCC1CCN(CC1)C(=O)CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H33N3O3/c30-19-20-11-14-28(15-12-20)25(31)17-24-26(32)27-13-16-29(24)18-23(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,20,23-24,30H,11-19H2,(H,27,32)
• InChIKey: XCAJWFMLJWCYRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-diphenylethyl)-3-{2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-(2,2-diphenylethyl)-3-{2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-(2,2-diphenylethyl)-3-{2-[4-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.295174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20953496
• LogD (pH = 7.4): 1.4233207
• Log P: 1.7712946
• 摩尔折射率: 125.444 cm^3
• 极化性: 48.730373 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -1.93
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7