3-(6-chloro-2-methylpyridin-3-yl)-1-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)urea

• ChemBase编号: 606865
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: n1c(c(NC(=O)NCC2CCN(Cc3oc(cc3)C)CC2)ccc1Cl)C
• Canonical SMILES: O=C(Nc1ccc(nc1C)Cl)NCC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C19H25ClN4O2/c1-13-3-4-16(26-13)12-24-9-7-15(8-10-24)11-21-19(25)23-17-5-6-18(20)22-14(17)2/h3-6,15H,7-12H2,1-2H3,(H2,21,23,25)
• InChIKey: VPHXDOBXFBPGTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-chloro-2-methylpyridin-3-yl)-1-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)urea
• IUPAC传统名: 3-(6-chloro-2-methylpyridin-3-yl)-1-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)urea
• 别名: N-(6-chloro-2-methylpyridin-3-yl)-N'-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 12.424221
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5813621
• LogD (pH = 7.4): 1.1662717
• Log P: 2.3106942
• 摩尔折射率: 105.2174 cm^3
• 极化性: 39.231014 Å^3
• 极化表面积: 70.4 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: 2
• Log P: 3.56
• LOG S: -4.99
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 5