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

• ChemBase编号: 367666
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(CC(C(=O)N2CCN(c3c(C)cccc3)CC2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H31N3O2/c1-17-6-2-5-9-20(17)23-12-14-24(15-13-23)22(27)18-10-11-21(26)25(16-18)19-7-3-4-8-19/h2,5-6,9,18-19H,3-4,7-8,10-16H2,1H3
• InChIKey: DXIATCQSOXBJSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7083266
• LogD (pH = 7.4): 2.7139874
• Log P: 2.71406
• 摩尔折射率: 107.4601 cm^3
• 极化性: 41.08688 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.7
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3