1-[(3-phenyloxolan-3-yl)methyl]-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 561366
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: C(=O)(N1CCCC1)C1CCN(CC2(c3ccccc3)COCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)CC1(COCC1)c1ccccc1
• InChI: InChI=1S/C21H30N2O2/c24-20(23-11-4-5-12-23)18-8-13-22(14-9-18)16-21(10-15-25-17-21)19-6-2-1-3-7-19/h1-3,6-7,18H,4-5,8-17H2
• InChIKey: MVEPLIOTWHPWSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-phenyloxolan-3-yl)methyl]-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[(3-phenyloxolan-3-yl)methyl]-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1-[(3-phenyltetrahydrofuran-3-yl)methyl]-4-(pyrrolidin-1-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3746601
• LogD (pH = 7.4): 0.04658442
• Log P: 1.9544176
• 摩尔折射率: 100.5582 cm^3
• 极化性: 39.11389 Å^3
• 极化表面积: 32.78 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: 2.56
• LOG S: -3.88
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4