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

• ChemBase编号: 555292
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)NC1CCN(Cc2sccc2)CC1
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NC1CCN(CC1)Cc1cccs1)C
• InChI: InChI=1S/C21H29N3OS/c1-16-7-4-5-9-19(16)20(23(2)3)21(25)22-17-10-12-24(13-11-17)15-18-8-6-14-26-18/h4-9,14,17,20H,10-13,15H2,1-3H3,(H,22,25)
• InChIKey: HVTBCVRIZHMASG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.466067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5784533
• LogD (pH = 7.4): 1.7679466
• Log P: 3.1988976
• 摩尔折射率: 109.1443 cm^3
• 极化性: 42.284542 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.16
• LOG S: -4.61
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6