3-(2-ethyl-1H-1,3-benzodiazol-1-yl)-1-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]propan-1-one

• ChemBase编号: 559519
• 分子式: C26H30F3N3O2
• 平均质量: 473.5305096
• 单一同位素质量: 473.22901188
• SMILES: n1(c(nc2c1cccc2)CC)CCC(=O)N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CCn1c(CC)nc2c1cccc2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H30F3N3O2/c1-2-23-30-21-8-3-4-9-22(21)32(23)13-10-24(34)31-14-11-25(18-33,12-15-31)17-19-6-5-7-20(16-19)26(27,28)29/h3-9,16,33H,2,10-15,17-18H2,1H3
• InChIKey: VJNPIULQVFESPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-1,3-benzodiazol-1-yl)-1-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethyl-1,3-benzodiazol-1-yl)-1-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]propan-1-one
• 别名: {1-[3-(2-ethyl-1H-benzimidazol-1-yl)propanoyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6759727
• LogD (pH = 7.4): 4.257118
• Log P: 4.2750683
• 摩尔折射率: 124.9425 cm^3
• 极化性: 48.218456 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.96
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6