1-cycloheptyl-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide

• ChemBase编号: 391858
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(CC(C(=O)NCCCCc2ncccc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCCCCc1ccccn1
• InChI: InChI=1S/C22H33N3O2/c26-21-14-13-18(17-25(21)20-11-3-1-2-4-12-20)22(27)24-16-8-6-10-19-9-5-7-15-23-19/h5,7,9,15,18,20H,1-4,6,8,10-14,16-17H2,(H,24,27)
• InChIKey: QPXRBNOCVVKLFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide
• 别名: 1-cycloheptyl-6-oxo-N-[4-(2-pyridinyl)butyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.787652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3537617
• LogD (pH = 7.4): 2.6798584
• Log P: 2.6863751
• 摩尔折射率: 106.1645 cm^3
• 极化性: 41.618412 Å^3
• 极化表面积: 62.3 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: 3.05
• LOG S: -4.84
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7