methyl 2-(3-{[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]methyl}-1H-indol-1-yl)acetate

• ChemBase编号: 319307
• 分子式: C26H29F3N2O3
• 平均质量: 474.5152696
• 单一同位素质量: 474.21302746
• SMILES: n1(cc(c2c1cccc2)CN1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cc(c2c1cccc2)CN1CCC(CC1)(CO)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H29F3N2O3/c1-34-24(33)17-31-16-20(22-7-2-3-8-23(22)31)15-30-11-9-25(18-32,10-12-30)14-19-5-4-6-21(13-19)26(27,28)29/h2-8,13,16,32H,9-12,14-15,17-18H2,1H3
• InChIKey: LKPREWVZYYRQCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-{[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]methyl}-1H-indol-1-yl)acetate
• IUPAC传统名: methyl 2-(3-{[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]methyl}indol-1-yl)acetate
• 别名: methyl [3-({4-(hydroxymethyl)-4-[3-(trifluoromethyl)benzyl]-1-piperidinyl}methyl)-1H-indol-1-yl]acetate

理论计算性质

JChem

• Acid pKa: 15.094956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1241091
• LogD (pH = 7.4): 2.502129
• Log P: 4.47384
• 摩尔折射率: 125.0477 cm^3
• 极化性: 48.414833 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.75
• LOG S: -5.91
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 7