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

• ChemBase编号: 407185
• 分子式: C25H38N4O2
• 平均质量: 426.59482
• 单一同位素质量: 426.29947648
• SMILES: N1(C(=O)CCCC1)CC(=O)N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)CN1CCCCC1=O
• InChI: InChI=1S/C25H38N4O2/c30-24-12-4-5-14-28(24)20-25(31)29(17-21-8-6-13-26-16-21)19-22-9-7-15-27(18-22)23-10-2-1-3-11-23/h6,8,13,16,22-23H,1-5,7,9-12,14-15,17-20H2
• InChIKey: QKXARWMHHYCQTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.428205
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4844248
• LogD (pH = 7.4): -0.5255378
• Log P: 2.042063
• 摩尔折射率: 123.096 cm^3
• 极化性: 48.014523 Å^3
• 极化表面积: 56.75 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: 2.73
• LOG S: -2.02
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7