1-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one

• ChemBase编号: 659196
• 分子式: C25H27F3N2O2
• 平均质量: 444.4892896
• 单一同位素质量: 444.20246277
• SMILES: C(c1cc(CC2(CCN(C(=O)CCc3c[nH]c4c3cccc4)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CCc1c[nH]c2c1cccc2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H27F3N2O2/c26-25(27,28)20-5-3-4-18(14-20)15-24(17-31)10-12-30(13-11-24)23(32)9-8-19-16-29-22-7-2-1-6-21(19)22/h1-7,14,16,29,31H,8-13,15,17H2
• InChIKey: KCJAAXBGFXTWPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• 别名: {1-[3-(1H-indol-3-yl)propanoyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059465
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.4076166
• LogD (pH = 7.4): 4.4076166
• Log P: 4.4076166
• 摩尔折射率: 118.2788 cm^3
• 极化性: 45.483944 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.42
• LOG S: -6.01
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6