1-(cyclopentylmethyl)-4-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}piperazine

• ChemBase编号: 502316
• 分子式: C21H31FN2O
• 平均质量: 346.4820432
• 单一同位素质量: 346.24204184
• SMILES: C1(c2cc(F)ccc2)(CN2CCN(CC3CCCC3)CC2)COCC1
• Canonical SMILES: Fc1cccc(c1)C1(COCC1)CN1CCN(CC1)CC1CCCC1
• InChI: InChI=1S/C21H31FN2O/c22-20-7-3-6-19(14-20)21(8-13-25-17-21)16-24-11-9-23(10-12-24)15-18-4-1-2-5-18/h3,6-7,14,18H,1-2,4-5,8-13,15-17H2
• InChIKey: VTFXVCLXRJEGHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopentylmethyl)-4-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}piperazine
• IUPAC传统名: 1-(cyclopentylmethyl)-4-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}piperazine
• 别名: 1-(cyclopentylmethyl)-4-{[3-(3-fluorophenyl)tetrahydro-3-furanyl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2395228
• LogD (pH = 7.4): 1.7774091
• Log P: 3.494636
• 摩尔折射率: 100.4302 cm^3
• 极化性: 39.07865 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.49
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5