3-(1,1-dioxo-1λ6-thiolan-3-yl)-3-ethyl-1-[2-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 611170
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S1(=O)(=O)CC(N(C(=O)Nc2c(CN3CCCCC3)cccc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)Nc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C19H29N3O3S/c1-2-22(17-10-13-26(24,25)15-17)19(23)20-18-9-5-4-8-16(18)14-21-11-6-3-7-12-21/h4-5,8-9,17H,2-3,6-7,10-15H2,1H3,(H,20,23)
• InChIKey: LEKNASRAYCAHLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-ethyl-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC传统名: 3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-ethyl-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-N'-[2-(piperidin-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.932875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24870723
• LogD (pH = 7.4): 1.1100199
• Log P: 1.2534173
• 摩尔折射率: 105.3754 cm^3
• 极化性: 40.847652 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.76
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5