2-(dimethylamino)-2-(4-methylphenyl)-N-[1-(thian-4-yl)piperidin-4-yl]acetamide

• ChemBase编号: 330840
• 分子式: C21H33N3OS
• 平均质量: 375.57122
• 单一同位素质量: 375.23443369
• SMILES: C(=O)(NC1CCN(CC1)C1CCSCC1)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NC1CCN(CC1)C1CCSCC1)C
• InChI: InChI=1S/C21H33N3OS/c1-16-4-6-17(7-5-16)20(23(2)3)21(25)22-18-8-12-24(13-9-18)19-10-14-26-15-11-19/h4-7,18-20H,8-15H2,1-3H3,(H,22,25)
• InChIKey: YSURCHATPMEQCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.651167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8242412
• LogD (pH = 7.4): 0.10633067
• Log P: 2.4142034
• 摩尔折射率: 112.0949 cm^3
• 极化性: 43.74955 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: 3.14
• LOG S: -4.62
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5