(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 331036
• 分子式: C24H30F3NO2S
• 平均质量: 453.5607096
• 单一同位素质量: 453.19493487
• SMILES: s1c(ccc1CN1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO)C1OCCCC1
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(s1)C1CCCCO1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H30F3NO2S/c25-24(26,27)19-5-3-4-18(14-19)15-23(17-29)9-11-28(12-10-23)16-20-7-8-22(31-20)21-6-1-2-13-30-21/h3-5,7-8,14,21,29H,1-2,6,9-13,15-17H2
• InChIKey: XKARCXNHKOJELE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• 别名: {1-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3953743
• LogD (pH = 7.4): 4.1235957
• Log P: 5.3587556
• 摩尔折射率: 118.2641 cm^3
• 极化性: 44.81631 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.54
• LOG S: -5.74
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6