3-({4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}methyl)piperidin-3-ol

• ChemBase编号: 482241
• 分子式: C23H29F2N3O
• 平均质量: 401.4926664
• 单一同位素质量: 401.227869
• SMILES: N1(C(c2ccc(cc2)F)c2ccc(cc2)F)CCN(CC2(O)CNCCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccc(cc1)F)N1CCN(CC1)CC1(O)CCCNC1
• InChI: InChI=1S/C23H29F2N3O/c24-20-6-2-18(3-7-20)22(19-4-8-21(25)9-5-19)28-14-12-27(13-15-28)17-23(29)10-1-11-26-16-23/h2-9,22,26,29H,1,10-17H2
• InChIKey: BCNVOTPVYCSVGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}methyl)piperidin-3-ol
• IUPAC传统名: 3-({4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}methyl)piperidin-3-ol
• 别名: 3-({4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}methyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.050348
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4868125
• LogD (pH = 7.4): 0.6689316
• Log P: 3.166234
• 摩尔折射率: 111.4839 cm^3
• 极化性: 43.217495 Å^3
• 极化表面积: 38.74 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: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -2.99
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 5