1-(2-phenylethyl)-4-{spiro[2.5]octan-1-ylmethyl}piperazine

• ChemBase编号: 717979
• 分子式: C21H32N2
• 平均质量: 312.49218
• 单一同位素质量: 312.25654903
• SMILES: C12(C(C1)CN1CCN(CCc3ccccc3)CC1)CCCCC2
• Canonical SMILES: c1ccc(cc1)CCN1CCN(CC1)CC1CC21CCCCC2
• InChI: InChI=1S/C21H32N2/c1-3-7-19(8-4-1)9-12-22-13-15-23(16-14-22)18-20-17-21(20)10-5-2-6-11-21/h1,3-4,7-8,20H,2,5-6,9-18H2
• InChIKey: HKGGWIUGDTXQHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-4-{spiro[2.5]octan-1-ylmethyl}piperazine
• IUPAC传统名: 1-(2-phenylethyl)-4-{spiro[2.5]octan-1-ylmethyl}piperazine
• 别名: 1-(2-phenylethyl)-4-(spiro[2.5]oct-1-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.99533564
• LogD (pH = 7.4): 2.4867635
• Log P: 4.288047
• 摩尔折射率: 98.3723 cm^3
• 极化性: 38.812057 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 4.3
• LOG S: -3.21
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5