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

• ChemBase编号: 841119
• 分子式: C17H18F3NOS
• 平均质量: 341.3911296
• 单一同位素质量: 341.10611986
• SMILES: C(c1cc(C2(CCN(Cc3cscc3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: OC1(CCN(CC1)Cc1cscc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3NOS/c18-17(19,20)15-3-1-2-14(10-15)16(22)5-7-21(8-6-16)11-13-4-9-23-12-13/h1-4,9-10,12,22H,5-8,11H2
• InChIKey: LYMVDCHVHXSEPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.931656
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.77703965
• LogD (pH = 7.4): 2.5452974
• Log P: 3.5392344
• 摩尔折射率: 85.9067 cm^3
• 极化性: 32.071045 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.81
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4