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

• ChemBase编号: 356200
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: C(=O)(C1CN(Cc2c(O)cccc2)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccccc1O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C24H25N3O3/c28-22-11-3-1-7-18(22)16-27-14-6-8-19(17-27)24(29)26-21-10-2-4-12-23(21)30-20-9-5-13-25-15-20/h1-5,7,9-13,15,19,28H,6,8,14,16-17H2,(H,26,29)
• InChIKey: RMOBAGYFOMECMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.298419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.199938
• LogD (pH = 7.4): 1.6562436
• Log P: 2.4743905
• 摩尔折射率: 117.1707 cm^3
• 极化性: 44.84089 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: 3.1
• LOG S: -4.14
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6