1-(piperidin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 519683
• 分子式: C18H25F3N2O
• 平均质量: 342.3991096
• 单一同位素质量: 342.19189809
• SMILES: C(c1cc(C2(CCN(CC3CNCCC3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: OC1(CCN(CC1)CC1CCCNC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H25F3N2O/c19-18(20,21)16-5-1-4-15(11-16)17(24)6-9-23(10-7-17)13-14-3-2-8-22-12-14/h1,4-5,11,14,22,24H,2-3,6-10,12-13H2
• InChIKey: BXBKMNGCSZSAIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(piperidin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(3-piperidinylmethyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.931857
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.401088
• LogD (pH = 7.4): -1.2633059
• Log P: 2.1802351
• 摩尔折射率: 89.0639 cm^3
• 极化性: 33.77826 Å^3
• 极化表面积: 35.5 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: 2
• Log P: 1.81
• LOG S: -2.23
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4