N-[2-(3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenoxy)propyl]-2-(thiophen-3-yl)acetamide

• ChemBase编号: 564130
• 分子式: C23H33N3O2S
• 平均质量: 415.59202
• 单一同位素质量: 415.22934831
• SMILES: N(C1CCN(CC1)C)(Cc1cc(OC(CNC(=O)Cc2cscc2)C)ccc1)C
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccc(c1)OC(CNC(=O)Cc1cscc1)C)C
• InChI: InChI=1S/C23H33N3O2S/c1-18(15-24-23(27)14-20-9-12-29-17-20)28-22-6-4-5-19(13-22)16-26(3)21-7-10-25(2)11-8-21/h4-6,9,12-13,17-18,21H,7-8,10-11,14-16H2,1-3H3,(H,24,27)
• InChIKey: BWDUZUYNYAZQRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenoxy)propyl]-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-[2-(3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenoxy)propyl]-2-(thiophen-3-yl)acetamide
• 别名: N-[2-(3-{[methyl(1-methyl-4-piperidinyl)amino]methyl}phenoxy)propyl]-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.367966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1661859
• LogD (pH = 7.4): 0.33370063
• Log P: 2.836997
• 摩尔折射率: 120.1551 cm^3
• 极化性: 46.715336 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.19
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9