1-(diphenylmethyl)-4-[(3-fluoropyridin-2-yl)methyl]piperazine

• ChemBase编号: 641065
• 分子式: C23H24FN3
• 平均质量: 361.4551632
• 单一同位素质量: 361.195426
• SMILES: N1(C(c2ccccc2)c2ccccc2)CCN(Cc2ncccc2F)CC1
• Canonical SMILES: Fc1cccnc1CN1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H24FN3/c24-21-12-7-13-25-22(21)18-26-14-16-27(17-15-26)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,23H,14-18H2
• InChIKey: JUZHLVLUUIHCGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-4-[(3-fluoropyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-(diphenylmethyl)-4-[(3-fluoropyridin-2-yl)methyl]piperazine
• 别名: 1-(diphenylmethyl)-4-[(3-fluoro-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9256724
• LogD (pH = 7.4): 3.672275
• Log P: 4.276977
• 摩尔折射率: 107.0835 cm^3
• 极化性: 41.65516 Å^3
• 极化表面积: 19.37 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: 2.49
• LOG S: -2.95
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5