N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-4-(thiophen-2-yl)butanamide

• ChemBase编号: 388981
• 分子式: C23H32N2OS
• 平均质量: 384.57798
• 单一同位素质量: 384.22353465
• SMILES: N(C(=O)CCCc1sccc1)(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)CCCc1cccs1)CCc1ccccc1
• InChI: InChI=1S/C23H32N2OS/c1-24-15-12-21(13-16-24)19-25(17-14-20-7-3-2-4-8-20)23(26)11-5-9-22-10-6-18-27-22/h2-4,6-8,10,18,21H,5,9,11-17,19H2,1H3
• InChIKey: AYGKYVDODGUPAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-4-(thiophen-2-yl)butanamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-4-(thiophen-2-yl)butanamide
• 别名: N-[(1-methyl-4-piperidinyl)methyl]-N-(2-phenylethyl)-4-(2-thienyl)butanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3771383
• LogD (pH = 7.4): 2.991686
• Log P: 4.5539637
• 摩尔折射率: 114.8638 cm^3
• 极化性: 44.530254 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.09
• LOG S: -4.67
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 9