N-(3-{2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]phenoxy}propyl)-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 461394
• 分子式: C20H28N4O3S
• 平均质量: 404.52632
• 单一同位素质量: 404.18821178
• SMILES: c1(nsnc1)C(=O)NCCCOc1c(cc(CN2CC(CCC2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCCCNC(=O)c1nsnc1)CN1CCCC(C1)C
• InChI: InChI=1S/C20H28N4O3S/c1-15-5-3-9-24(13-15)14-16-6-7-18(19(11-16)26-2)27-10-4-8-21-20(25)17-12-22-28-23-17/h6-7,11-12,15H,3-5,8-10,13-14H2,1-2H3,(H,21,25)
• InChIKey: ITOHZAIVFXSSJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]phenoxy}propyl)-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-(3-{2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]phenoxy}propyl)-1,2,5-thiadiazole-3-carboxamide
• 别名: N-(3-{2-methoxy-4-[(3-methyl-1-piperidinyl)methyl]phenoxy}propyl)-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 11.546424
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5146406
• LogD (pH = 7.4): 1.1871468
• Log P: 2.5189378
• 摩尔折射率: 111.4744 cm^3
• 极化性: 42.14937 Å^3

Provided by Chembridge

• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.05