{2-[3-(3-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}urea

• ChemBase编号: 355604
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(C(=O)CNC(=O)N)CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)COc1cccc(c1)C
• InChI: InChI=1S/C16H23N3O3/c1-12-4-2-6-14(8-12)22-11-13-5-3-7-19(10-13)15(20)9-18-16(17)21/h2,4,6,8,13H,3,5,7,9-11H2,1H3,(H3,17,18,21)
• InChIKey: LYLZEYRXHHYFOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[3-(3-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[3-(3-methylphenoxymethyl)piperidin-1-yl]-2-oxoethylurea
• 别名: N-(2-{3-[(3-methylphenoxy)methyl]-1-piperidinyl}-2-oxoethyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.787355
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6460251
• LogD (pH = 7.4): 0.6460251
• Log P: 0.6460251
• 摩尔折射率: 83.4841 cm^3
• 极化性: 32.18851 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: 1.41
• LOG S: -2.63
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5