N-({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}methyl)-2-(pyridin-2-yl)acetamide

• ChemBase编号: 651258
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(Cc2cc(O)ccc2)CCC(CNC(=O)Cc2ncccc2)CC1
• Canonical SMILES: O=C(Cc1ccccn1)NCC1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C20H25N3O2/c24-19-6-3-4-17(12-19)15-23-10-7-16(8-11-23)14-22-20(25)13-18-5-1-2-9-21-18/h1-6,9,12,16,24H,7-8,10-11,13-15H2,(H,22,25)
• InChIKey: NYWKLSMEPPZEHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}methyl)-2-(pyridin-2-yl)acetamide
• IUPAC传统名: N-({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}methyl)-2-(pyridin-2-yl)acetamide
• 别名: N-{[1-(3-hydroxybenzyl)piperidin-4-yl]methyl}-2-pyridin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 9.472417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.725139
• LogD (pH = 7.4): 1.0599262
• Log P: 1.8586224
• 摩尔折射率: 98.4182 cm^3
• 极化性: 38.204357 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 0.61
• LOG S: -0.32
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6