N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]pyridine-4-carboxamide

• ChemBase编号: 758107
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: C(=O)(NCC(Oc1cc(CN(Cc2cscc2)C)ccc1)C)c1ccncc1
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC(CNC(=O)c1ccncc1)C
• InChI: InChI=1S/C22H25N3O2S/c1-17(13-24-22(26)20-6-9-23-10-7-20)27-21-5-3-4-18(12-21)14-25(2)15-19-8-11-28-16-19/h3-12,16-17H,13-15H2,1-2H3,(H,24,26)
• InChIKey: ULCWMWIUBLSTMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]pyridine-4-carboxamide
• 别名: N-[2-(3-{[methyl(3-thienylmethyl)amino]methyl}phenoxy)propyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.138727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75883794
• LogD (pH = 7.4): 2.534672
• Log P: 3.3368263
• 摩尔折射率: 113.1083 cm^3
• 极化性: 43.3449 Å^3
• 极化表面积: 54.46 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: 3.27
• LOG S: -4.04
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9