2-(3-hydroxyphenyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 354484
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1cnccc1)Cc1cc(O)ccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)Cc1cccc(c1)O)Cc1cccnc1
• InChI: InChI=1S/C20H25N3O2/c1-22-10-7-18(8-11-22)23(15-17-5-3-9-21-14-17)20(25)13-16-4-2-6-19(24)12-16/h2-6,9,12,14,18,24H,7-8,10-11,13,15H2,1H3
• InChIKey: OJVRIQINNORDCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(3-hydroxyphenyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(3-hydroxyphenyl)-N-(1-methyl-4-piperidinyl)-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.479222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4130515
• LogD (pH = 7.4): 0.40596753
• Log P: 1.2442609
• 摩尔折射率: 98.8689 cm^3
• 极化性: 38.203648 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -0.77
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5