1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(thian-4-yl)piperazine

• ChemBase编号: 423749
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: N1(C2CCSCC2)CCN(Cc2cc(c(cc2)OC)COC)CC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H30N2O2S/c1-22-15-17-13-16(3-4-19(17)23-2)14-20-7-9-21(10-8-20)18-5-11-24-12-6-18/h3-4,13,18H,5-12,14-15H2,1-2H3
• InChIKey: WPAAIOAVSRPKHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(thian-4-yl)piperazine
• 别名: 1-[4-methoxy-3-(methoxymethyl)benzyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8464798
• LogD (pH = 7.4): 0.76701146
• Log P: 2.3325279
• 摩尔折射率: 103.1342 cm^3
• 极化性: 40.289673 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.17
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6