1-(oxan-4-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}piperidine-3-carboxamide

• ChemBase编号: 769308
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(CC(C(=O)NCCNc2cnccc2)CCC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCNc1cccnc1
• InChI: InChI=1S/C18H28N4O2/c23-18(21-9-8-20-16-4-1-7-19-13-16)15-3-2-10-22(14-15)17-5-11-24-12-6-17/h1,4,7,13,15,17,20H,2-3,5-6,8-12,14H2,(H,21,23)
• InChIKey: NHBBNXQYAFQJJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(oxan-4-yl)-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide
• 别名: N-[2-(pyridin-3-ylamino)ethyl]-1-(tetrahydro-2H-pyran-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.666684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.880772
• LogD (pH = 7.4): -2.6852207
• Log P: -0.14606631
• 摩尔折射率: 95.5363 cm^3
• 极化性: 36.482903 Å^3
• 极化表面积: 66.49 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: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.36
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6