4-[(3-methoxyphenyl)methyl]-3-oxo-N-[3-(propan-2-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 316432
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1CC(=O)N(Cc2cc(OC)ccc2)CC1)Nc1cc(C(C)C)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)Nc1cccc(c1)C(C)C
• InChI: InChI=1S/C22H27N3O3/c1-16(2)18-7-5-8-19(13-18)23-22(27)25-11-10-24(21(26)15-25)14-17-6-4-9-20(12-17)28-3/h4-9,12-13,16H,10-11,14-15H2,1-3H3,(H,23,27)
• InChIKey: VSQNHZHSWBZCEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxyphenyl)methyl]-3-oxo-N-[3-(propan-2-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: N-(3-isopropylphenyl)-4-[(3-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxamide
• 别名: N-(3-isopropylphenyl)-4-(3-methoxybenzyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.343486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0834417
• LogD (pH = 7.4): 3.0834413
• Log P: 3.0834417
• 摩尔折射率: 110.3889 cm^3
• 极化性: 41.743923 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.42
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5