1-{4-[(3-hydroxyphenyl)methyl]piperazin-1-yl}-2-(pyrrolidin-3-yl)ethan-1-one

• ChemBase编号: 652483
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)CC2CNCC2)CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCN(CC1)C(=O)CC1CCNC1
• InChI: InChI=1S/C17H25N3O2/c21-16-3-1-2-15(10-16)13-19-6-8-20(9-7-19)17(22)11-14-4-5-18-12-14/h1-3,10,14,18,21H,4-9,11-13H2
• InChIKey: WPZDLRYMJRHVAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-hydroxyphenyl)methyl]piperazin-1-yl}-2-(pyrrolidin-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(3-hydroxyphenyl)methyl]piperazin-1-yl}-2-(pyrrolidin-3-yl)ethanone
• 别名: 3-{[4-(pyrrolidin-3-ylacetyl)piperazin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.410588
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6111262
• LogD (pH = 7.4): -2.3060367
• Log P: -0.59956074
• 摩尔折射率: 87.2316 cm^3
• 极化性: 33.98927 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.23
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4