1-[(2-hydroxy-6-methoxyphenyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 824900
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: c1(CN2CCC(C(=O)Nc3ccc(Oc4cnccc4)cc3)CC2)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1)O
• InChI: InChI=1S/C25H27N3O4/c1-31-24-6-2-5-23(29)22(24)17-28-14-11-18(12-15-28)25(30)27-19-7-9-20(10-8-19)32-21-4-3-13-26-16-21/h2-10,13,16,18,29H,11-12,14-15,17H2,1H3,(H,27,30)
• InChIKey: NXMYXAJGGWJESB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-hydroxy-6-methoxyphenyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(2-hydroxy-6-methoxyphenyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• 别名: 1-(2-hydroxy-6-methoxybenzyl)-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.19221
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.124162555
• LogD (pH = 7.4): 1.807779
• Log P: 2.4575973
• 摩尔折射率: 123.7879 cm^3
• 极化性: 47.354767 Å^3
• 极化表面积: 83.92 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: 2
• Log P: 2.99
• LOG S: -3.96
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 6