1-[(3-phenyloxolan-3-yl)methyl]-4-(pyridin-3-yl)piperazine

• ChemBase编号: 826997
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: C1(CN2CCN(c3cnccc3)CC2)(c2ccccc2)COCC1
• Canonical SMILES: c1ccc(cc1)C1(CCOC1)CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C20H25N3O/c1-2-5-18(6-3-1)20(8-14-24-17-20)16-22-10-12-23(13-11-22)19-7-4-9-21-15-19/h1-7,9,15H,8,10-14,16-17H2
• InChIKey: OPOXVIKHZRYNBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-phenyloxolan-3-yl)methyl]-4-(pyridin-3-yl)piperazine
• IUPAC传统名: 1-[(3-phenyloxolan-3-yl)methyl]-4-(pyridin-3-yl)piperazine
• 别名: 1-[(3-phenyltetrahydrofuran-3-yl)methyl]-4-pyridin-3-ylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.54841596
• LogD (pH = 7.4): 1.3611056
• Log P: 2.3556674
• 摩尔折射率: 97.4114 cm^3
• 极化性: 37.43207 Å^3
• 极化表面积: 28.6 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.72
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4