1-(2-phenoxyethyl)-4-[(3-phenyloxolan-3-yl)methyl]piperazine

• ChemBase编号: 459741
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C1(CN2CCN(CC2)CCOc2ccccc2)(c2ccccc2)COCC1
• Canonical SMILES: c1ccc(cc1)OCCN1CCN(CC1)CC1(CCOC1)c1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-3-7-21(8-4-1)23(11-17-26-20-23)19-25-14-12-24(13-15-25)16-18-27-22-9-5-2-6-10-22/h1-10H,11-20H2
• InChIKey: UYPSMOISBRAANJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenoxyethyl)-4-[(3-phenyloxolan-3-yl)methyl]piperazine
• IUPAC传统名: 1-(2-phenoxyethyl)-4-[(3-phenyloxolan-3-yl)methyl]piperazine
• 别名: 1-(2-phenoxyethyl)-4-[(3-phenyltetrahydrofuran-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42428553
• LogD (pH = 7.4): 2.1704369
• Log P: 3.3262691
• 摩尔折射率: 109.622 cm^3
• 极化性: 43.091717 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.44
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7