4-(1-{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 726723
• 分子式: C19H32N4O3S2
• 平均质量: 428.61238
• 单一同位素质量: 428.1915829
• SMILES: c1(n(c(cn1)CN1CCC(N2CCSCC2)CC1)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1ncc(n1CC1CCCO1)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H32N4O3S2/c1-28(24,25)19-20-13-17(23(19)15-18-3-2-10-26-18)14-21-6-4-16(5-7-21)22-8-11-27-12-9-22/h13,16,18H,2-12,14-15H2,1H3
• InChIKey: HKZODEWCZFXQAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}piperidin-4-yl)thiomorpholine
• 别名: 4-(1-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-piperidinyl)thiomorpholine

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0519347
• LogD (pH = 7.4): -0.30454993
• Log P: 0.2709622
• 摩尔折射率: 114.8725 cm^3
• 极化性: 45.326275 Å^3
• 极化表面积: 67.67 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: 7
• 质子供体: 0
• Log P: 0.51
• LOG S: -0.03
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5