N-(3-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-3-oxopropyl)-N-methylmethanesulfonamide

• ChemBase编号: 426352
• 分子式: C16H24ClN3O3S
• 平均质量: 373.89806
• 单一同位素质量: 373.12269032
• SMILES: S(=O)(=O)(N(CCC(=O)N1CCN(Cc2cc(Cl)ccc2)CC1)C)C
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)C(=O)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H24ClN3O3S/c1-18(24(2,22)23)7-6-16(21)20-10-8-19(9-11-20)13-14-4-3-5-15(17)12-14/h3-5,12H,6-11,13H2,1-2H3
• InChIKey: OKGUCSWHZHTBPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.35

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30446655
• LogD (pH = 7.4): 0.41870096
• Log P: 0.44314554
• 摩尔折射率: 95.7274 cm^3
• 极化性: 37.971394 Å^3
• 极化表面积: 60.93 Å^2