1-[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-2-(pyrrolidin-3-yl)ethan-1-one

• ChemBase编号: 572497
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc(c2ccccc2)ccn1)N1CCN(C(=O)CC2CNCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nccc(n1)c1ccccc1)CC1CNCC1
• InChI: InChI=1S/C20H25N5O/c26-19(14-16-6-8-21-15-16)24-10-12-25(13-11-24)20-22-9-7-18(23-20)17-4-2-1-3-5-17/h1-5,7,9,16,21H,6,8,10-15H2
• InChIKey: BDWJSSBPBDHDLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-2-(pyrrolidin-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-2-(pyrrolidin-3-yl)ethanone
• 别名: 4-phenyl-2-[4-(pyrrolidin-3-ylacetyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3785404
• LogD (pH = 7.4): -1.2791593
• Log P: 1.8692194
• 摩尔折射率: 102.5111 cm^3
• 极化性: 40.3313 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 2.31
• LOG S: -3.73
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4