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

• ChemBase编号: 519623
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N(C1CC1)Cc1cc(O)ccc1)C(N1CCCC1)c1cnccc1
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)C(c1cccnc1)N1CCCC1)C1CC1
• InChI: InChI=1S/C21H25N3O2/c25-19-7-3-5-16(13-19)15-24(18-8-9-18)21(26)20(23-11-1-2-12-23)17-6-4-10-22-14-17/h3-7,10,13-14,18,20,25H,1-2,8-9,11-12,15H2
• InChIKey: VKTARYXBOWJVJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.41972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34302
• LogD (pH = 7.4): 1.9701399
• Log P: 2.1877224
• 摩尔折射率: 101.235 cm^3
• 极化性: 39.313175 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 1.18
• LOG S: -0.89
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6