2-(3-{4-[(pyridin-2-yl)amino]piperidine-1-carbonyl}piperidin-1-yl)acetamide

• ChemBase编号: 628706
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCC(Nc2ncccc2)CC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C18H27N5O2/c19-16(24)13-22-9-3-4-14(12-22)18(25)23-10-6-15(7-11-23)21-17-5-1-2-8-20-17/h1-2,5,8,14-15H,3-4,6-7,9-13H2,(H2,19,24)(H,20,21)
• InChIKey: ZRUMSFHAOAJKPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{4-[(pyridin-2-yl)amino]piperidine-1-carbonyl}piperidin-1-yl)acetamide
• IUPAC传统名: 2-{3-[4-(pyridin-2-ylamino)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(3-{[4-(2-pyridinylamino)-1-piperidinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.174011
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6049595
• LogD (pH = 7.4): -1.0351545
• Log P: -0.6099165
• 摩尔折射率: 97.6098 cm^3
• 极化性: 37.009327 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.33
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5