N-methyl-N-(1-methylpiperidin-4-yl)-2-[(thiophen-2-ylmethyl)amino]benzamide

• ChemBase编号: 367519
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: C(=O)(c1c(NCc2sccc2)cccc1)N(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1ccccc1NCc1cccs1)C
• InChI: InChI=1S/C19H25N3OS/c1-21-11-9-15(10-12-21)22(2)19(23)17-7-3-4-8-18(17)20-14-16-6-5-13-24-16/h3-8,13,15,20H,9-12,14H2,1-2H3
• InChIKey: LOTSKGKUMFATKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-2-[(thiophen-2-ylmethyl)amino]benzamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-2-[(thiophen-2-ylmethyl)amino]benzamide
• 别名: N-methyl-N-(1-methylpiperidin-4-yl)-2-[(2-thienylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 16.661423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14225386
• LogD (pH = 7.4): 1.8841732
• Log P: 3.058177
• 摩尔折射率: 102.0772 cm^3
• 极化性: 38.072483 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: 2
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.25
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5