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

• ChemBase编号: 654936
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(CC(C(=O)NCCCNc2cnccc2)CCC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCCNc1cccnc1
• InChI: InChI=1S/C19H30N4O2/c24-19(22-10-3-9-21-17-5-1-8-20-14-17)16-4-2-11-23(15-16)18-6-12-25-13-7-18/h1,5,8,14,16,18,21H,2-4,6-7,9-13,15H2,(H,22,24)
• InChIKey: SDDYLBDVYOOSIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.75654
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8535223
• LogD (pH = 7.4): -2.6262677
• Log P: -0.08610657
• 摩尔折射率: 100.4017 cm^3
• 极化性: 38.322964 Å^3
• 极化表面积: 66.49 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: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.74
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7