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

• ChemBase编号: 510349
• 分子式: C16H22ClN3O3
• 平均质量: 339.81718
• 单一同位素质量: 339.13496926
• SMILES: C(=O)(N1CCN(Cc2cc(Cl)ccc2)CC1)C(NC(=O)OC)C
• Canonical SMILES: COC(=O)NC(C(=O)N1CCN(CC1)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C16H22ClN3O3/c1-12(18-16(22)23-2)15(21)20-8-6-19(7-9-20)11-13-4-3-5-14(17)10-13/h3-5,10,12H,6-9,11H2,1-2H3,(H,18,22)
• InChIKey: FQRDDPTYOGZLKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.98416317
• LogD (pH = 7.4): 1.6545664
• Log P: 1.6754733
• 摩尔折射率: 88.6478 cm^3
• 极化性: 34.55675 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
• Acid pKa: 13.458068
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 1.91
• LOG S: -3.31
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4