4-({3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)thiomorpholine

• ChemBase编号: 487557
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: N1(Cc2cc(c(cc2)OCCN2CCCCC2)OC)CCSCC1
• Canonical SMILES: COc1cc(ccc1OCCN1CCCCC1)CN1CCSCC1
• InChI: InChI=1S/C19H30N2O2S/c1-22-19-15-17(16-21-10-13-24-14-11-21)5-6-18(19)23-12-9-20-7-3-2-4-8-20/h5-6,15H,2-4,7-14,16H2,1H3
• InChIKey: ZSXSTTNZJMMEOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)thiomorpholine
• IUPAC传统名: 4-({3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)thiomorpholine
• 别名: 4-[3-methoxy-4-(2-piperidin-1-ylethoxy)benzyl]thiomorpholine

理论计算性质

JChem

• 极化性: 40.281464 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9338441
• LogD (pH = 7.4): 1.4168259
• Log P: 2.8294694
• 摩尔折射率: 103.0483 cm^3

Provided by Chembridge

• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.25