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

• ChemBase编号: 497364
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C24H25N3O3/c28-21-4-1-3-18(15-21)17-27-13-10-19(11-14-27)24(29)26-20-6-8-22(9-7-20)30-23-5-2-12-25-16-23/h1-9,12,15-16,19,28H,10-11,13-14,17H2,(H,26,29)
• InChIKey: FAPLJUXKNSNVMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.46072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.63889575
• LogD (pH = 7.4): 2.4519887
• Log P: 3.1763887
• 摩尔折射率: 117.3247 cm^3
• 极化性: 44.83875 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: 2.94
• LOG S: -4.02
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6