4-phenyl-N-{[1-(thian-4-yl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 620994
• 分子式: C24H30N2OS
• 平均质量: 394.5728
• 单一同位素质量: 394.20788459
• SMILES: N1(CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1)C1CCSCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C24H30N2OS/c27-24(22-10-8-21(9-11-22)20-6-2-1-3-7-20)25-17-19-5-4-14-26(18-19)23-12-15-28-16-13-23/h1-3,6-11,19,23H,4-5,12-18H2,(H,25,27)
• InChIKey: XOKYGYCBYPWHGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-N-{[1-(thian-4-yl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 4-phenyl-N-{[1-(thian-4-yl)piperidin-3-yl]methyl}benzamide
• 别名: N-{[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]methyl}-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.915759
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6417142
• LogD (pH = 7.4): 1.7252063
• Log P: 4.0764112
• 摩尔折射率: 119.7927 cm^3
• 极化性: 47.56569 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.85
• LOG S: -6.06
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5