methyl N-(1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-1-oxopropan-2-yl)carbamate

• ChemBase编号: 624703
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(N1CCN(Cc2cc(ccc2)C)CC1)C(NC(=O)OC)C
• Canonical SMILES: COC(=O)NC(C(=O)N1CCN(CC1)Cc1cccc(c1)C)C
• InChI: InChI=1S/C17H25N3O3/c1-13-5-4-6-15(11-13)12-19-7-9-20(10-8-19)16(21)14(2)18-17(22)23-3/h4-6,11,14H,7-10,12H2,1-3H3,(H,18,22)
• InChIKey: OERIYOLYHUGSRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-(1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-1-oxopropan-2-yl)carbamate
• IUPAC传统名: methyl N-(1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-1-oxopropan-2-yl)carbamate
• 别名: methyl {1-methyl-2-[4-(3-methylbenzyl)-1-piperazinyl]-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.602087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.024858123
• LogD (pH = 7.4): 1.4236522
• Log P: 1.5848501
• 摩尔折射率: 88.8842 cm^3
• 极化性: 34.420322 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.04
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5