4-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(thian-4-yl)piperidin-4-yl]benzamide

• ChemBase编号: 765937
• 分子式: C21H30N2O2S
• 平均质量: 374.5401
• 单一同位素质量: 374.20279921
• SMILES: C(=O)(NC1CCN(CC1)C1CCSCC1)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OCC(=C)C)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C21H30N2O2S/c1-16(2)15-25-20-5-3-17(4-6-20)21(24)22-18-7-11-23(12-8-18)19-9-13-26-14-10-19/h3-6,18-19H,1,7-15H2,2H3,(H,22,24)
• InChIKey: GDAUNQHZMAYINR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(thian-4-yl)piperidin-4-yl]benzamide
• IUPAC传统名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(thian-4-yl)piperidin-4-yl]benzamide
• 别名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 15.15361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6169098
• LogD (pH = 7.4): 0.73479325
• Log P: 2.7439682
• 摩尔折射率: 109.8452 cm^3
• 极化性: 42.508316 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.25
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6