1-[(1-ethylpiperidin-3-yl)methyl]-3-(4-methoxy-2-methylphenyl)urea

• ChemBase编号: 326920
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(Nc1c(cc(cc1)OC)C)NCC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CNC(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C17H27N3O2/c1-4-20-9-5-6-14(12-20)11-18-17(21)19-16-8-7-15(22-3)10-13(16)2/h7-8,10,14H,4-6,9,11-12H2,1-3H3,(H2,18,19,21)
• InChIKey: MZWKRHYVRCKNTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethylpiperidin-3-yl)methyl]-3-(4-methoxy-2-methylphenyl)urea
• IUPAC传统名: 1-[(1-ethylpiperidin-3-yl)methyl]-3-(4-methoxy-2-methylphenyl)urea
• 别名: N-[(1-ethylpiperidin-3-yl)methyl]-N'-(4-methoxy-2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 14.43919
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9327805
• LogD (pH = 7.4): 0.57623667
• Log P: 2.3426085
• 摩尔折射率: 90.9177 cm^3
• 极化性: 34.31209 Å^3
• 极化表面积: 53.6 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: 2.57
• LOG S: -3.62
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5