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

• ChemBase编号: 741102
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)CNC(=O)N)CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C19H21N3O3/c20-19(25)21-11-17(23)22-10-4-7-14(12-22)18(24)16-9-3-6-13-5-1-2-8-15(13)16/h1-3,5-6,8-9,14H,4,7,10-12H2,(H3,20,21,25)
• InChIKey: FILIIWGCGJIYMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[3-(naphthalene-1-carbonyl)piperidin-1-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[3-(naphthalene-1-carbonyl)piperidin-1-yl]-2-oxoethylurea
• 别名: N-{2-[3-(1-naphthoyl)piperidin-1-yl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.782155
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9509689
• LogD (pH = 7.4): 0.9509689
• Log P: 0.9509689
• 摩尔折射率: 94.2347 cm^3
• 极化性: 37.28112 Å^3
• 极化表面积: 92.5 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: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.02
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4