N-cyclopentyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 455664
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: C(=O)(NC1CCCC1)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)NC1CCCC1
• InChI: InChI=1S/C23H36N4O/c1-18-5-4-8-21(24-18)17-26-13-11-22(12-14-26)27-15-9-19(10-16-27)23(28)25-20-6-2-3-7-20/h4-5,8,19-20,22H,2-3,6-7,9-17H2,1H3,(H,25,28)
• InChIKey: YMZASKZTWQETNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-cyclopentyl-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.926939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2344666
• LogD (pH = 7.4): -0.6219344
• Log P: 1.7811643
• 摩尔折射率: 113.4782 cm^3
• 极化性: 44.581512 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.36
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5