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

• ChemBase编号: 594381
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(N1CCC(Oc2cc(ccc2)C)CC1)C(NC(=O)N)C(C)C
• Canonical SMILES: NC(=O)NC(C(=O)N1CCC(CC1)Oc1cccc(c1)C)C(C)C
• InChI: InChI=1S/C18H27N3O3/c1-12(2)16(20-18(19)23)17(22)21-9-7-14(8-10-21)24-15-6-4-5-13(3)11-15/h4-6,11-12,14,16H,7-10H2,1-3H3,(H3,19,20,23)
• InChIKey: IZRMJTGMNIXIHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.803588
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6001271
• LogD (pH = 7.4): 1.6001271
• Log P: 1.6001271
• 摩尔折射率: 92.2544 cm^3
• 极化性: 35.86196 Å^3
• 极化表面积: 84.66 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: 3
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.6
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5