2-[(cyclopropylmethyl)sulfanyl]-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 843403
• 分子式: C18H26N2OS
• 平均质量: 318.47684
• 单一同位素质量: 318.17658446
• SMILES: N1(C(=O)CSCC2CC2)CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)CSCC1CC1
• InChI: InChI=1S/C18H26N2OS/c1-15-3-2-4-17(11-15)12-19-7-9-20(10-8-19)18(21)14-22-13-16-5-6-16/h2-4,11,16H,5-10,12-14H2,1H3
• InChIKey: FYOGBQAFXLUYOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethanone
• 别名: 1-{[(cyclopropylmethyl)thio]acetyl}-4-(3-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4605014
• LogD (pH = 7.4): 2.692278
• Log P: 2.7924519
• 摩尔折射率: 94.4346 cm^3
• 极化性: 36.69671 Å^3
• 极化表面积: 23.55 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: 3.16
• LOG S: -4.22
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6