N-methyl-N-(1-methylpiperidin-4-yl)-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase编号: 586042
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: C(C(=O)N(C1CCN(CC1)C)C)C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)C
• InChI: InChI=1S/C26H34N4O3/c1-28-14-11-21(12-15-28)29(2)25(31)18-24-26(32)27-13-16-30(24)19-20-7-6-10-23(17-20)33-22-8-4-3-5-9-22/h3-10,17,21,24H,11-16,18-19H2,1-2H3,(H,27,32)
• InChIKey: MHDUBFOVTVZJOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• 别名: N-methyl-N-(1-methyl-4-piperidinyl)-2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.871742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.875351
• LogD (pH = 7.4): 0.53127193
• Log P: 1.7322896
• 摩尔折射率: 129.272 cm^3
• 极化性: 50.447598 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -2.13
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7