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

• ChemBase编号: 459674
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)Oc1ccccc1C)Cc1ccc(cc1)C
• InChI: InChI=1S/C26H33N3O3/c1-19-7-9-21(10-8-19)18-29-16-13-27-26(31)23(29)17-25(30)28-14-11-22(12-15-28)32-24-6-4-3-5-20(24)2/h3-10,22-23H,11-18H2,1-2H3,(H,27,31)
• InChIKey: SIDDUAJNYRVOQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.193162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8105828
• LogD (pH = 7.4): 2.828467
• Log P: 2.8842502
• 摩尔折射率: 125.6467 cm^3
• 极化性: 48.712036 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.28
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6