1-[2-(2-fluorophenyl)ethyl]-3-(3-methoxypropyl)-3-(1-methylpiperidin-4-yl)urea

• ChemBase编号: 575554
• 分子式: C19H30FN3O2
• 平均质量: 351.4588032
• 单一同位素质量: 351.23220544
• SMILES: C(=O)(N(C1CCN(CC1)C)CCCOC)NCCc1c(F)cccc1
• Canonical SMILES: COCCCN(C(=O)NCCc1ccccc1F)C1CCN(CC1)C
• InChI: InChI=1S/C19H30FN3O2/c1-22-13-9-17(10-14-22)23(12-5-15-25-2)19(24)21-11-8-16-6-3-4-7-18(16)20/h3-4,6-7,17H,5,8-15H2,1-2H3,(H,21,24)
• InChIKey: UVFSKQJWIRVJBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-fluorophenyl)ethyl]-3-(3-methoxypropyl)-3-(1-methylpiperidin-4-yl)urea
• IUPAC传统名: 1-[2-(2-fluorophenyl)ethyl]-3-(3-methoxypropyl)-3-(1-methylpiperidin-4-yl)urea
• 别名: N'-[2-(2-fluorophenyl)ethyl]-N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)urea

理论计算性质

Provided by Chembridge

• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.21

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.895325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3181388
• LogD (pH = 7.4): 0.4428451
• Log P: 1.502821
• 摩尔折射率: 98.7767 cm^3
• 极化性: 37.76464 Å^3
• 极化表面积: 44.81 Å^2