4-(3-hydroxy-3-methylbutyl)-N-[1-(thian-4-yl)piperidin-4-yl]benzamide

• ChemBase编号: 816557
• 分子式: C22H34N2O2S
• 平均质量: 390.58256
• 单一同位素质量: 390.23409934
• SMILES: C(=O)(NC1CCN(CC1)C1CCSCC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C22H34N2O2S/c1-22(2,26)12-7-17-3-5-18(6-4-17)21(25)23-19-8-13-24(14-9-19)20-10-15-27-16-11-20/h3-6,19-20,26H,7-16H2,1-2H3,(H,23,25)
• InChIKey: QBMSFTHIMJZWBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.032966
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.76997477
• LogD (pH = 7.4): 0.5838021
• Log P: 2.5900602
• 摩尔折射率: 115.1662 cm^3
• 极化性: 44.456547 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.43
• LOG S: -4.12
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6