N-(3-{4-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]piperidin-1-yl}phenyl)-2-methoxybenzamide

• ChemBase编号: 656014
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(N3CCC(CC3)(c3ncccc3)O)CC2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)N1CCC(CC1)(O)c1ccccn1
• InChI: InChI=1S/C29H34N4O3/c1-36-26-10-3-2-9-25(26)28(34)31-22-7-6-8-24(21-22)32-17-12-23(13-18-32)33-19-14-29(35,15-20-33)27-11-4-5-16-30-27/h2-11,16,21,23,35H,12-15,17-20H2,1H3,(H,31,34)
• InChIKey: FCYQGGBYBLPJSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]piperidin-1-yl}phenyl)-2-methoxybenzamide
• IUPAC传统名: N-(3-{4-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]piperidin-1-yl}phenyl)-2-methoxybenzamide
• 别名: N-{3-[4-hydroxy-4-(2-pyridinyl)-1,4'-bipiperidin-1'-yl]phenyl}-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.273096
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.05224557
• LogD (pH = 7.4): 1.7119716
• Log P: 3.1767886
• 摩尔折射率: 143.632 cm^3
• 极化性: 54.392307 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.38
• LOG S: -6.32
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 5