4-[(3-hydroxypyrrolidin-3-yl)methyl]-1-(2-phenylethyl)piperazin-2-one

• ChemBase编号: 349685
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C1(=O)N(CCc2ccccc2)CCN(C1)CC1(CCNC1)O
• Canonical SMILES: O=C1CN(CCN1CCc1ccccc1)CC1(O)CNCC1
• InChI: InChI=1S/C17H25N3O2/c21-16-12-19(14-17(22)7-8-18-13-17)10-11-20(16)9-6-15-4-2-1-3-5-15/h1-5,18,22H,6-14H2
• InChIKey: BYXKAXZXDMECQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-hydroxypyrrolidin-3-yl)methyl]-1-(2-phenylethyl)piperazin-2-one
• IUPAC传统名: 4-[(3-hydroxypyrrolidin-3-yl)methyl]-1-(2-phenylethyl)piperazin-2-one
• 别名: 4-[(3-hydroxypyrrolidin-3-yl)methyl]-1-(2-phenylethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.015259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5423415
• LogD (pH = 7.4): -2.9756525
• Log P: -0.032363176
• 摩尔折射率: 86.5598 cm^3
• 极化性: 34.00743 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.04
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5