N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-oxo-2-phenyl-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 366440
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: C(=O)(N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1)C(=O)c1ccccc1
• Canonical SMILES: O=C(C(=O)c1ccccc1)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C26H33N3O2/c30-25(23-11-3-1-4-12-23)26(31)29(18-21-9-7-15-27-17-21)20-22-10-8-16-28(19-22)24-13-5-2-6-14-24/h1,3-4,7,9,11-12,15,17,22,24H,2,5-6,8,10,13-14,16,18-20H2
• InChIKey: VNZGTQKVWXNTMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-oxo-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-oxo-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-2-oxo-2-phenyl-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5604326
• LogD (pH = 7.4): 2.021581
• Log P: 3.965932
• 摩尔折射率: 123.5115 cm^3
• 极化性: 47.97635 Å^3
• 极化表面积: 53.51 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.0
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7