5-methyl-N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]thiophene-2-carboxamide

• ChemBase编号: 495575
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: c1(sc(cc1)C)C(=O)NCCCOc1ccc(CN2CCN(c3ncccc3)CC2)cc1
• Canonical SMILES: Cc1ccc(s1)C(=O)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C25H30N4O2S/c1-20-6-11-23(32-20)25(30)27-13-4-18-31-22-9-7-21(8-10-22)19-28-14-16-29(17-15-28)24-5-2-3-12-26-24/h2-3,5-12H,4,13-19H2,1H3,(H,27,30)
• InChIKey: OBAYZLCCOCDLKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]thiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]thiophene-2-carboxamide
• 别名: 5-methyl-N-[3-(4-{[4-(2-pyridinyl)-1-piperazinyl]methyl}phenoxy)propyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.575593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.271602
• LogD (pH = 7.4): 4.04082
• Log P: 4.3667355
• 摩尔折射率: 130.6448 cm^3
• 极化性: 49.222076 Å^3
• 极化表面积: 57.7 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: 4.2
• LOG S: -6.43
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9