1-[(4-hydroxyphenyl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase编号: 743216
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: N1(C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)Cc1ccc(cc1)O
• Canonical SMILES: O=C(C1CCCCN1Cc1ccc(cc1)O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C24H25N3O3/c28-20-12-9-18(10-13-20)17-27-15-5-4-8-22(27)24(29)26-19-11-14-23(25-16-19)30-21-6-2-1-3-7-21/h1-3,6-7,9-14,16,22,28H,4-5,8,15,17H2,(H,26,29)
• InChIKey: XWKLQSICCHLQOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-hydroxyphenyl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC传统名: 1-[(4-hydroxyphenyl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• 别名: 1-(4-hydroxybenzyl)-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.490102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9921212
• LogD (pH = 7.4): 4.3247538
• Log P: 4.462757
• 摩尔折射率: 117.2282 cm^3
• 极化性: 44.84314 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: 4.89
• LOG S: -4.25
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6