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

• ChemBase编号: 359354
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CC1)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCC1CC1
• InChI: InChI=1S/C23H27N3O3/c27-22(25-15-17-9-10-17)14-21-23(28)24-11-12-26(21)16-18-5-4-8-20(13-18)29-19-6-2-1-3-7-19/h1-8,13,17,21H,9-12,14-16H2,(H,24,28)(H,25,27)
• InChIKey: TZTUGGNPEZKWDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.815535
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.570465
• LogD (pH = 7.4): 2.2414346
• Log P: 2.2623847
• 摩尔折射率: 110.8662 cm^3
• 极化性: 43.39453 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.2
• LOG S: -3.95
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8