3,3-dimethyl-1-{2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl}urea

• ChemBase编号: 700429
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(NCC(=O)N1CCC(Oc2c(C)cccc2)CC1)N(C)C
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C17H25N3O3/c1-13-6-4-5-7-15(13)23-14-8-10-20(11-9-14)16(21)12-18-17(22)19(2)3/h4-7,14H,8-12H2,1-3H3,(H,18,22)
• InChIKey: XFJAOUPPMTWPFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-{2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl}urea
• IUPAC传统名: 3,3-dimethyl-1-{2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl}urea
• 别名: N,N-dimethyl-N'-{2-[4-(2-methylphenoxy)-1-piperidinyl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.705497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5912198
• LogD (pH = 7.4): 0.5912197
• Log P: 0.5912198
• 摩尔折射率: 88.5583 cm^3
• 极化性: 34.025505 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.1
• LOG S: -3.32
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4