N-(1-hydroxybutan-2-yl)-1-phenyl-N-(pyridin-2-ylmethyl)cyclopentane-1-carboxamide

• ChemBase编号: 522970
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(N(Cc1ncccc1)C(CO)CC)C1(c2ccccc2)CCCC1
• Canonical SMILES: CCC(N(C(=O)C1(CCCC1)c1ccccc1)Cc1ccccn1)CO
• InChI: InChI=1S/C22H28N2O2/c1-2-20(17-25)24(16-19-12-6-9-15-23-19)21(26)22(13-7-8-14-22)18-10-4-3-5-11-18/h3-6,9-12,15,20,25H,2,7-8,13-14,16-17H2,1H3
• InChIKey: DPJXDNXRAPGAPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-1-phenyl-N-(pyridin-2-ylmethyl)cyclopentane-1-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-1-phenyl-N-(pyridin-2-ylmethyl)cyclopentane-1-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-1-phenyl-N-(pyridin-2-ylmethyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.094228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.595412
• LogD (pH = 7.4): 3.6128561
• Log P: 3.6130836
• 摩尔折射率: 102.6251 cm^3
• 极化性: 40.38145 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.18
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7