1-cyclopropyl-6-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}piperidine-3-carboxamide

• ChemBase编号: 633562
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: N1(CC(C(=O)NCCNc2cnccc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCCNc1cccnc1
• InChI: InChI=1S/C16H22N4O2/c21-15-6-3-12(11-20(15)14-4-5-14)16(22)19-9-8-18-13-2-1-7-17-10-13/h1-2,7,10,12,14,18H,3-6,8-9,11H2,(H,19,22)
• InChIKey: BBNHTZSDANHKNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-6-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-6-oxo-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide
• 别名: 1-cyclopropyl-6-oxo-N-[2-(3-pyridinylamino)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.481296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.87007755
• LogD (pH = 7.4): -0.5989704
• Log P: -0.59358805
• 摩尔折射率: 83.8975 cm^3
• 极化性: 31.807003 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -1.66
• LOG S: -1.3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6