1-[(1,4-dimethylpiperidin-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 680051
• 分子式: C20H29F3N2O
• 平均质量: 370.4522696
• 单一同位素质量: 370.22319822
• SMILES: C(c1cc(C2(CCN(CC3(CCN(CC3)C)C)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: CN1CCC(CC1)(C)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H29F3N2O/c1-18(6-10-24(2)11-7-18)15-25-12-8-19(26,9-13-25)16-4-3-5-17(14-16)20(21,22)23/h3-5,14,26H,6-13,15H2,1-2H3
• InChIKey: UEDUWIDTMNAWFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,4-dimethylpiperidin-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[(1,4-dimethylpiperidin-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(1,4-dimethyl-4-piperidinyl)methyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.931724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.573305
• LogD (pH = 7.4): -0.6755725
• Log P: 2.899727
• 摩尔折射率: 98.8555 cm^3
• 极化性: 37.436024 Å^3
• 极化表面积: 26.71 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: 2.79
• LOG S: -3.28
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4