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

• ChemBase编号: 819377
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(N2CCC(CC2)(c2ncccc2)O)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)N1CCC(CC1)(O)c1ccccn1)COc1ccccc1
• InChI: InChI=1S/C29H34N4O3/c34-28(22-36-26-6-2-1-3-7-26)31-23-9-11-24(12-10-23)32-18-13-25(14-19-32)33-20-15-29(35,16-21-33)27-8-4-5-17-30-27/h1-12,17,25,35H,13-16,18-22H2,(H,31,34)
• InChIKey: UECSQFGMLFPHQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.687433
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.13707368
• LogD (pH = 7.4): 1.5190246
• Log P: 2.997189
• 摩尔折射率: 142.4604 cm^3
• 极化性: 54.4151 Å^3
• 极化表面积: 77.93 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: 5
• 质子供体: 2
• Log P: 2.11
• LOG S: -6.43
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 7