{1-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl}urea

• ChemBase编号: 432606
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)OC)C(NC(=O)N)C(C)C
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)C(C(C)C)NC(=O)N
• InChI: InChI=1S/C18H27N3O4/c1-12(2)16(20-18(19)23)17(22)21-10-8-15(9-11-21)25-14-6-4-13(24-3)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3,(H3,19,20,23)
• InChIKey: KSCYZPHKLNQZAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl}urea
• IUPAC传统名: 1-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-ylurea
• 别名: N-(1-{[4-(4-methoxyphenoxy)-1-piperidinyl]carbonyl}-2-methylpropyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.713628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9290344
• LogD (pH = 7.4): 0.9290344
• Log P: 0.9290344
• 摩尔折射率: 93.6764 cm^3
• 极化性: 36.634403 Å^3
• 极化表面积: 93.89 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: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.29
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 6