2-(dimethylamino)-2-(3-methylphenyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]acetamide

• ChemBase编号: 356180
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NC1CCN(CC1)Cc1ccccn1)N(C)C
• InChI: InChI=1S/C22H30N4O/c1-17-7-6-8-18(15-17)21(25(2)3)22(27)24-19-10-13-26(14-11-19)16-20-9-4-5-12-23-20/h4-9,12,15,19,21H,10-11,13-14,16H2,1-3H3,(H,24,27)
• InChIKey: SEKPIYVBNMYGIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.361868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4001272
• LogD (pH = 7.4): 1.6590503
• Log P: 2.1498158
• 摩尔折射率: 109.5753 cm^3
• 极化性: 42.74909 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.23
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6