4-cyclopentyl-3-{2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 653110
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C1(CC(=O)N2CCC(CC2)Oc2ccc(cc2)C)N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)Oc1ccc(cc1)C)C1CCCC1
• InChI: InChI=1S/C23H33N3O3/c1-17-6-8-19(9-7-17)29-20-10-13-25(14-11-20)22(27)16-21-23(28)24-12-15-26(21)18-4-2-3-5-18/h6-9,18,20-21H,2-5,10-16H2,1H3,(H,24,28)
• InChIKey: CHUASYYKNWBPOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-3-{2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-cyclopentyl-3-{2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-cyclopentyl-3-{2-[4-(4-methylphenoxy)-1-piperidinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.173341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07192147
• LogD (pH = 7.4): 1.6818827
• Log P: 2.0010576
• 摩尔折射率: 112.4061 cm^3
• 极化性: 43.993484 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 3.05
• LOG S: -2.75
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5