1-cyclopentyl-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 437194
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(CC(C(=O)N2CCN(c3ncccn3)CC2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H27N5O2/c25-17-7-6-15(14-24(17)16-4-1-2-5-16)18(26)22-10-12-23(13-11-22)19-20-8-3-9-21-19/h3,8-9,15-16H,1-2,4-7,10-14H2
• InChIKey: UYRCKQQBDYQCPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-cyclopentyl-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-cyclopentyl-5-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9537942
• LogD (pH = 7.4): 0.9558875
• Log P: 0.95591426
• 摩尔折射率: 99.0292 cm^3
• 极化性: 37.560932 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.06
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3