1-[(5-chloro-2-hydroxyphenyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 401355
• 分子式: C24H24ClN3O3
• 平均质量: 437.91866
• 单一同位素质量: 437.15061932
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(Cc2c(ccc(c2)Cl)O)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cc(Cl)ccc1O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C24H24ClN3O3/c25-19-3-8-23(29)18(14-19)16-28-12-9-17(10-13-28)24(30)27-20-4-6-21(7-5-20)31-22-2-1-11-26-15-22/h1-8,11,14-15,17,29H,9-10,12-13,16H2,(H,27,30)
• InChIKey: SMCOOOYSEWGAID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-2-hydroxyphenyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(5-chloro-2-hydroxyphenyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• 别名: 1-(5-chloro-2-hydroxybenzyl)-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.6958895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1464487
• LogD (pH = 7.4): 2.8171976
• Log P: 3.0895116
• 摩尔折射率: 122.1295 cm^3
• 极化性: 46.69641 Å^3
• 极化表面积: 74.69 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: 3.9
• LOG S: -4.66
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6