2-[(cyclopropylmethyl)sulfanyl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 486408
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: C(=O)(N1CCN(C(=O)CSCC2CC2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)CSCC1CC1
• InChI: InChI=1S/C18H24N2O3S/c1-23-16-6-4-15(5-7-16)18(22)20-10-8-19(9-11-20)17(21)13-24-12-14-2-3-14/h4-7,14H,2-3,8-13H2,1H3
• InChIKey: JRIAMLFJFCWLDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
• 别名: 1-{[(cyclopropylmethyl)thio]acetyl}-4-(4-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4779547
• LogD (pH = 7.4): 1.4779549
• Log P: 1.4779549
• 摩尔折射率: 96.1857 cm^3
• 极化性: 36.92158 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.28
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6