1-(4-acetylphenyl)-3-[1-(thian-4-yl)piperidin-4-yl]urea

• ChemBase编号: 494118
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: C(=O)(Nc1ccc(C(=O)C)cc1)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)C)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H27N3O2S/c1-14(23)15-2-4-16(5-3-15)20-19(24)21-17-6-10-22(11-7-17)18-8-12-25-13-9-18/h2-5,17-18H,6-13H2,1H3,(H2,20,21,24)
• InChIKey: MYRWQVIQPJUECG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetylphenyl)-3-[1-(thian-4-yl)piperidin-4-yl]urea
• IUPAC传统名: 1-(4-acetylphenyl)-3-[1-(thian-4-yl)piperidin-4-yl]urea
• 别名: N-(4-acetylphenyl)-N'-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 12.995026
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8159469
• LogD (pH = 7.4): -0.44807705
• Log P: 1.5382006
• 摩尔折射率: 104.8014 cm^3
• 极化性: 39.781284 Å^3
• 极化表面积: 61.44 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: 2.67
• LOG S: -4.12
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4