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

• ChemBase编号: 476760
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N(CC1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CC1CCOCC1)C)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C26H33N3O4/c1-28(18-20-10-14-32-15-11-20)25(30)17-24-26(31)27-12-13-29(24)19-21-6-5-9-23(16-21)33-22-7-3-2-4-8-22/h2-9,16,20,24H,10-15,17-19H2,1H3,(H,27,31)
• InChIKey: FKLKPVOEICBCEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.900216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.396007
• LogD (pH = 7.4): 2.1038914
• Log P: 2.1272702
• 摩尔折射率: 127.1144 cm^3
• 极化性: 49.612804 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 3.63
• LOG S: -1.55
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8