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

• ChemBase编号: 590095
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)CNC(=O)N)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)CNC(=O)N
• InChI: InChI=1S/C17H25N3O3/c1-23-15-6-2-4-13(10-15)7-8-14-5-3-9-20(12-14)16(21)11-19-17(18)22/h2,4,6,10,14H,3,5,7-9,11-12H2,1H3,(H3,18,19,22)
• InChIKey: HKVTVTWULXHBIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.017247
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.058844
• LogD (pH = 7.4): 1.058844
• Log P: 1.058844
• 摩尔折射率: 88.1133 cm^3
• 极化性: 34.024014 Å^3
• 极化表面积: 84.66 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: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.08
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6