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

• ChemBase编号: 698657
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N1CCC(CC1)CCCOC
• Canonical SMILES: COCCCC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1C
• InChI: InChI=1S/C23H35N3O3/c1-18-6-3-4-8-20(18)17-26-14-11-24-23(28)21(26)16-22(27)25-12-9-19(10-13-25)7-5-15-29-2/h3-4,6,8,19,21H,5,7,9-17H2,1-2H3,(H,24,28)
• InChIKey: ZWSVXEGEVBZFKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.35714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63395
• LogD (pH = 7.4): 1.8544763
• Log P: 1.951588
• 摩尔折射率: 115.1938 cm^3
• 极化性: 44.733475 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -1.61
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7