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

• ChemBase编号: 381202
• 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)(c2cnccc2)O)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)N1CCC(CC1)(O)c1cccnc1)COc1ccccc1
• InChI: InChI=1S/C29H34N4O3/c34-28(22-36-27-6-2-1-3-7-27)31-24-8-10-25(11-9-24)32-17-12-26(13-18-32)33-19-14-29(35,15-20-33)23-5-4-16-30-21-23/h1-11,16,21,26,35H,12-15,17-20,22H2,(H,31,34)
• InChIKey: RLVPLVWDIRHNLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.74764
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5676287
• LogD (pH = 7.4): 1.0924121
• Log P: 2.6113389
• 摩尔折射率: 142.8324 cm^3
• 极化性: 54.413815 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: -6.11
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 7