N-(4-methoxy-2-methylphenyl)-3-[1-(thian-4-yl)piperidin-3-yl]propanamide

• ChemBase编号: 575632
• 分子式: C21H32N2O2S
• 平均质量: 376.55598
• 单一同位素质量: 376.21844927
• SMILES: N1(CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1)C1CCSCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C21H32N2O2S/c1-16-14-19(25-2)6-7-20(16)22-21(24)8-5-17-4-3-11-23(15-17)18-9-12-26-13-10-18/h6-7,14,17-18H,3-5,8-13,15H2,1-2H3,(H,22,24)
• InChIKey: PPXXGDZCQVQFMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-[1-(thian-4-yl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-[1-(thian-4-yl)piperidin-3-yl]propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.988188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16096467
• LogD (pH = 7.4): 1.1023834
• Log P: 3.6171162
• 摩尔折射率: 111.7039 cm^3
• 极化性: 42.87972 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: -4.78
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5