3-[(dimethylamino)methyl]-N-[1-(thian-4-yl)piperidin-4-yl]benzamide

• ChemBase编号: 511450
• 分子式: C20H31N3OS
• 平均质量: 361.54464
• 单一同位素质量: 361.21878363
• SMILES: C(=O)(NC1CCN(CC1)C1CCSCC1)c1cc(CN(C)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)NC1CCN(CC1)C1CCSCC1)C
• InChI: InChI=1S/C20H31N3OS/c1-22(2)15-16-4-3-5-17(14-16)20(24)21-18-6-10-23(11-7-18)19-8-12-25-13-9-19/h3-5,14,18-19H,6-13,15H2,1-2H3,(H,21,24)
• InChIKey: UTYNLPZVUBHYNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.982111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.19361
• LogD (pH = 7.4): -1.0598419
• Log P: 1.8684253
• 摩尔折射率: 108.48 cm^3
• 极化性: 41.7614 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.4
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5