1-[(3-fluorophenyl)methyl]-4-(piperidin-3-ylmethyl)piperazine

• ChemBase编号: 624737
• 分子式: C17H26FN3
• 平均质量: 291.4068432
• 单一同位素质量: 291.21107607
• SMILES: N1(Cc2cc(F)ccc2)CCN(CC2CNCCC2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)CC1CCCNC1
• InChI: InChI=1S/C17H26FN3/c18-17-5-1-3-15(11-17)13-20-7-9-21(10-8-20)14-16-4-2-6-19-12-16/h1,3,5,11,16,19H,2,4,6-10,12-14H2
• InChIKey: NJTZOQCMGHOBMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-(piperidin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-(piperidin-3-ylmethyl)piperazine
• 别名: 1-(3-fluorobenzyl)-4-(3-piperidinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1853187
• LogD (pH = 7.4): -1.1327161
• Log P: 2.0503798
• 摩尔折射率: 85.7428 cm^3
• 极化性: 33.35642 Å^3
• 极化表面积: 18.51 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: 1
• Log P: 1.41
• LOG S: -1.52
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 4