3-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-1-[4-(methylsulfanyl)phenyl]urea

• ChemBase编号: 410606
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: C(=O)(Nc1ccc(SC)cc1)NCC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)NCC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C20H27N3O2S/c1-15-3-6-18(25-15)14-23-11-9-16(10-12-23)13-21-20(24)22-17-4-7-19(26-2)8-5-17/h3-8,16H,9-14H2,1-2H3,(H2,21,22,24)
• InChIKey: FTYBSVHFXZUHQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-1-[4-(methylsulfanyl)phenyl]urea
• IUPAC传统名: 3-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-1-[4-(methylsulfanyl)phenyl]urea
• 别名: N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-N'-[4-(methylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.634242
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.30895257
• LogD (pH = 7.4): 2.0565722
• Log P: 3.2009919
• 摩尔折射率: 109.6756 cm^3
• 极化性: 41.293438 Å^3
• 极化表面积: 57.51 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: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.83
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 6