4-[2-(4-{2-[(4-fluorophenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)propyl]-2-methoxyphenol

• ChemBase编号: 354327
• 分子式: C28H31FN4O2
• 平均质量: 474.5697432
• 单一同位素质量: 474.24310447
• SMILES: n1(c(nc2c1nccc2)Cc1ccc(F)cc1)C1CCN(C(Cc2cc(c(cc2)O)OC)C)CC1
• Canonical SMILES: COc1cc(ccc1O)CC(N1CCC(CC1)n1c(Cc2ccc(cc2)F)nc2c1nccc2)C
• InChI: InChI=1S/C28H31FN4O2/c1-19(16-21-7-10-25(34)26(17-21)35-2)32-14-11-23(12-15-32)33-27(18-20-5-8-22(29)9-6-20)31-24-4-3-13-30-28(24)33/h3-10,13,17,19,23,34H,11-12,14-16,18H2,1-2H3
• InChIKey: YEVSTGSXQNIJHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-{2-[(4-fluorophenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)propyl]-2-methoxyphenol
• IUPAC传统名: 4-[2-(4-{2-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)propyl]-2-methoxyphenol
• 别名: 4-(2-{4-[2-(4-fluorobenzyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-piperidinyl}propyl)-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 10.27634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4854761
• LogD (pH = 7.4): 3.0351028
• Log P: 4.462005
• 摩尔折射率: 134.7215 cm^3
• 极化性: 52.182564 Å^3
• 极化表面积: 63.41 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: 6
• 质子供体: 1
• Log P: 4.11
• LOG S: -5.44
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6