2-[(cyclopropylmethyl)sulfanyl]-1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]ethan-1-one

• ChemBase编号: 556377
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: N1(C(=O)CSCC2CC2)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)CSCC1CC1
• InChI: InChI=1S/C18H26N2O2S/c1-14-11-19(16-5-3-4-6-17(16)22-2)9-10-20(14)18(21)13-23-12-15-7-8-15/h3-6,14-15H,7-13H2,1-2H3
• InChIKey: PQHXIFKMYVOJBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7042215
• LogD (pH = 7.4): 2.7045767
• Log P: 2.7045813
• 摩尔折射率: 96.1613 cm^3
• 极化性: 37.05824 Å^3
• 极化表面积: 32.78 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: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.18
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6