3-ethyl-1-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1-methylurea

• ChemBase编号: 749050
• 分子式: C16H24FN3O
• 平均质量: 293.3796632
• 单一同位素质量: 293.19034062
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)NCC
• Canonical SMILES: CCNC(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C16H24FN3O/c1-3-18-16(21)19(2)14-8-6-10-20(12-14)11-13-7-4-5-9-15(13)17/h4-5,7,9,14H,3,6,8,10-12H2,1-2H3,(H,18,21)
• InChIKey: IPOQZGGXVSVHFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1-methylurea
• IUPAC传统名: 3-ethyl-1-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1-methylurea
• 别名: N'-ethyl-N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 14.794645
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.074546345
• LogD (pH = 7.4): 1.6898738
• Log P: 2.0153863
• 摩尔折射率: 82.6406 cm^3
• 极化性: 31.540133 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.48
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4