1-[(2,2-dimethyloxan-4-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine

• ChemBase编号: 339937
• 分子式: C19H29FN2O
• 平均质量: 320.4447632
• 单一同位素质量: 320.22639178
• SMILES: N1(Cc2cc(F)ccc2)CCN(CC2CC(OCC2)(C)C)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C19H29FN2O/c1-19(2)13-17(6-11-23-19)15-22-9-7-21(8-10-22)14-16-4-3-5-18(20)12-16/h3-5,12,17H,6-11,13-15H2,1-2H3
• InChIKey: KWNZCMCQNFSQMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
• IUPAC传统名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
• 别名: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-(3-fluorobenzyl)piperazine

理论计算性质

Provided by Chembridge

• LOG S: -2.61
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.44

JChem

• 摩尔折射率: 93.2177 cm^3
• 极化性: 36.20178 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22773606
• LogD (pH = 7.4): 1.3132081
• Log P: 3.0234027