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

• ChemBase编号: 750046
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(Cc2cc(O)ccc2)CC(CNC(=O)Cc2ncccc2)CC1
• Canonical SMILES: O=C(Cc1ccccn1)NCC1CCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C19H23N3O2/c23-18-6-3-4-15(10-18)13-22-9-7-16(14-22)12-21-19(24)11-17-5-1-2-8-20-17/h1-6,8,10,16,23H,7,9,11-14H2,(H,21,24)
• InChIKey: UXEBKIRUHURUOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.478951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1682385
• LogD (pH = 7.4): 0.61069834
• Log P: 1.4441448
• 摩尔折射率: 93.7184 cm^3
• 极化性: 36.36149 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: 0.17
• LOG S: -1.15
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6