1-cyclopentyl-5-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 550374
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: N1(CC(C(=O)N2CCN(c3nc(cnc3C)C)CC2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C21H31N5O2/c1-15-13-22-16(2)20(23-15)24-9-11-25(12-10-24)21(28)17-7-8-19(27)26(14-17)18-5-3-4-6-18/h13,17-18H,3-12,14H2,1-2H3
• InChIKey: YHQVZQKIEGQMKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-cyclopentyl-5-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-cyclopentyl-5-{[4-(3,6-dimethyl-2-pyrazinyl)-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): 0.6219265
• LogD (pH = 7.4): 0.62248445
• Log P: 0.6224916
• 摩尔折射率: 107.6016 cm^3
• 极化性: 41.080685 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: 1.12
• LOG S: -3.44
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3