N-benzyl-N-methyl-1-(3-methylthiophene-2-carbonyl)piperidin-3-amine

• ChemBase编号: 698632
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: C(=O)(c1c(ccs1)C)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1sccc1C)Cc1ccccc1
• InChI: InChI=1S/C19H24N2OS/c1-15-10-12-23-18(15)19(22)21-11-6-9-17(14-21)20(2)13-16-7-4-3-5-8-16/h3-5,7-8,10,12,17H,6,9,11,13-14H2,1-2H3
• InChIKey: XMGMCHCYJKQRJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-1-(3-methylthiophene-2-carbonyl)piperidin-3-amine
• IUPAC传统名: N-benzyl-N-methyl-1-(3-methylthiophene-2-carbonyl)piperidin-3-amine
• 别名: N-benzyl-N-methyl-1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8518629
• LogD (pH = 7.4): 2.5441637
• Log P: 3.9062233
• 摩尔折射率: 96.7038 cm^3
• 极化性: 36.86554 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.83
• LOG S: -2.73
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4