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

• ChemBase编号: 557589
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: C1(C(=O)NCCCNc2cnccc2)CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C16H25N5O2/c17-15(22)12-21-9-2-4-13(11-21)16(23)20-8-3-7-19-14-5-1-6-18-10-14/h1,5-6,10,13,19H,2-4,7-9,11-12H2,(H2,17,22)(H,20,23)
• InChIKey: RYDSMYRBDFXIAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{3-[(pyridin-3-yl)amino]propyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[3-(pyridin-3-ylamino)propyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[3-(pyridin-3-ylamino)propyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.517306
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.7822587
• LogD (pH = 7.4): -1.8014979
• Log P: -1.3762519
• 摩尔折射率: 89.833 cm^3
• 极化性: 34.057278 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.81
• LOG S: -2.22
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 8