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

• ChemBase编号: 611135
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1CCN(Cc2cc(O)ccc2)CC1)C(N1CCCC1)c1cnccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCN(CC1)C(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C22H28N4O2/c27-20-7-3-5-18(15-20)17-24-11-13-26(14-12-24)22(28)21(25-9-1-2-10-25)19-6-4-8-23-16-19/h3-8,15-16,21,27H,1-2,9-14,17H2
• InChIKey: ITRHTBIQTWYFEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.42153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.91182506
• LogD (pH = 7.4): 1.3321493
• Log P: 1.5639459
• 摩尔折射率: 110.0739 cm^3
• 极化性: 42.682266 Å^3
• 极化表面积: 59.91 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: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.1
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5