4-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 652316
• 分子式: C16H28N4OS
• 平均质量: 324.48472
• 单一同位素质量: 324.19838254
• SMILES: c1(n(ccn1)CCOC)CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: COCCn1ccnc1CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C16H28N4OS/c1-21-11-8-20-7-4-17-16(20)14-18-5-2-15(3-6-18)19-9-12-22-13-10-19/h4,7,15H,2-3,5-6,8-14H2,1H3
• InChIKey: ATTOSJVKQCJESG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}piperidin-4-yl)thiomorpholine
• 别名: 4-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3766642
• LogD (pH = 7.4): -1.4363861
• Log P: 0.43400446
• 摩尔折射率: 93.6339 cm^3
• 极化性: 36.348698 Å^3
• 极化表面积: 33.53 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: 1.06
• LOG S: -1.46
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6