3-(2-chloro-4-fluoro-5-methylphenyl)-1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]urea

• ChemBase编号: 729378
• 分子式: C18H25ClFN3O2
• 平均质量: 369.8614032
• 单一同位素质量: 369.16193296
• SMILES: C(=O)(Nc1c(cc(c(c1)C)F)Cl)NC1CCN(CC2OCCC2)CC1
• Canonical SMILES: O=C(Nc1cc(C)c(cc1Cl)F)NC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C18H25ClFN3O2/c1-12-9-17(15(19)10-16(12)20)22-18(24)21-13-4-6-23(7-5-13)11-14-3-2-8-25-14/h9-10,13-14H,2-8,11H2,1H3,(H2,21,22,24)
• InChIKey: YTPRKKSIJUDNIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloro-4-fluoro-5-methylphenyl)-1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]urea
• IUPAC传统名: 3-(2-chloro-4-fluoro-5-methylphenyl)-1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]urea
• 别名: N-(2-chloro-4-fluoro-5-methylphenyl)-N'-[1-(tetrahydrofuran-2-ylmethyl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 12.329466
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.107921526
• LogD (pH = 7.4): 1.6342741
• Log P: 2.80665
• 摩尔折射率: 98.2626 cm^3
• 极化性: 37.047493 Å^3
• 极化表面积: 53.6 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: 2.68
• LOG S: -4.18
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4