1-[2-(2-methoxyethoxy)phenyl]-3-[1-(oxan-4-yl)piperidin-4-yl]urea

• ChemBase编号: 830269
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C(=O)(Nc1c(OCCOC)cccc1)NC1CCN(CC1)C1CCOCC1
• Canonical SMILES: COCCOc1ccccc1NC(=O)NC1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C20H31N3O4/c1-25-14-15-27-19-5-3-2-4-18(19)22-20(24)21-16-6-10-23(11-7-16)17-8-12-26-13-9-17/h2-5,16-17H,6-15H2,1H3,(H2,21,22,24)
• InChIKey: RIWMKSSHNBDOIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methoxyethoxy)phenyl]-3-[1-(oxan-4-yl)piperidin-4-yl]urea
• IUPAC传统名: 1-[2-(2-methoxyethoxy)phenyl]-3-[1-(oxan-4-yl)piperidin-4-yl]urea
• 别名: N-[2-(2-methoxyethoxy)phenyl]-N'-[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 11.975105
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4518611
• LogD (pH = 7.4): -1.0449917
• Log P: 0.88443214
• 摩尔折射率: 105.9277 cm^3
• 极化性: 40.586777 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.62
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 7