N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-4-oxo-N-(pyridin-3-ylmethyl)pentanamide

• ChemBase编号: 492116
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N(C(=O)C(CC(=O)C)C)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: CC(=O)CC(C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C23H35N3O2/c1-18(14-19(2)27)23(28)26(17-21-6-5-11-24-15-21)16-20-9-12-25(13-10-20)22-7-3-4-8-22/h5-6,11,15,18,20,22H,3-4,7-10,12-14,16-17H2,1-2H3
• InChIKey: BASMNSMJUIRJAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-4-oxo-N-(pyridin-3-ylmethyl)pentanamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-4-oxo-N-(pyridin-3-ylmethyl)pentanamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-2-methyl-4-oxo-N-(3-pyridinylmethyl)pentanamide

理论计算性质

JChem

• Acid pKa: 19.010588
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9141642
• LogD (pH = 7.4): 0.620876
• Log P: 2.4634478
• 摩尔折射率: 112.4162 cm^3
• 极化性: 43.925232 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.22
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8