1-cyclopentyl-5-{4-[(pyridin-2-yl)amino]piperidine-1-carbonyl}piperidin-2-one

• ChemBase编号: 734937
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(CC(C(=O)N2CCC(Nc3ncccc3)CC2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C21H30N4O2/c26-20-9-8-16(15-25(20)18-5-1-2-6-18)21(27)24-13-10-17(11-14-24)23-19-7-3-4-12-22-19/h3-4,7,12,16-18H,1-2,5-6,8-11,13-15H2,(H,22,23)
• InChIKey: MXWNXRXXZPRYEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-{4-[(pyridin-2-yl)amino]piperidine-1-carbonyl}piperidin-2-one
• IUPAC传统名: 1-cyclopentyl-5-[4-(pyridin-2-ylamino)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-cyclopentyl-5-{[4-(2-pyridinylamino)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1330785
• LogD (pH = 7.4): 1.059371
• Log P: 1.1218445
• 摩尔折射率: 105.7417 cm^3
• 极化性: 40.271973 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.58
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4