4-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 459665
• 分子式: C19H30N2OS2
• 平均质量: 366.5843
• 单一同位素质量: 366.17995559
• SMILES: s1c(ccc1CN1CCC(N2CCSCC2)CC1)C1OCCCC1
• Canonical SMILES: C1CCC(OC1)c1ccc(s1)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H30N2OS2/c1-2-12-22-18(3-1)19-5-4-17(24-19)15-20-8-6-16(7-9-20)21-10-13-23-14-11-21/h4-5,16,18H,1-3,6-15H2
• InChIKey: ITOYJKDYMYGRPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)thiomorpholine
• 别名: 4-(1-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}piperidin-4-yl)thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3368775
• LogD (pH = 7.4): 1.1667833
• Log P: 3.1338382
• 摩尔折射率: 105.4652 cm^3
• 极化性: 41.219925 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.33
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4