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

• ChemBase编号: 529359
• 分子式: C22H30N2O3S
• 平均质量: 402.5502
• 单一同位素质量: 402.19771383
• SMILES: c1(C(=O)NCCCOc2c(cc(CN3CC(CCC3)C)cc2)OC)sccc1
• Canonical SMILES: COc1cc(ccc1OCCCNC(=O)c1cccs1)CN1CCCC(C1)C
• InChI: InChI=1S/C22H30N2O3S/c1-17-6-3-11-24(15-17)16-18-8-9-19(20(14-18)26-2)27-12-5-10-23-22(25)21-7-4-13-28-21/h4,7-9,13-14,17H,3,5-6,10-12,15-16H2,1-2H3,(H,23,25)
• InChIKey: WCOKROSCDJIRSM-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)thiophene-2-carboxamide
• IUPAC传统名: N-(3-{2-methoxy-4-[(3-methylpiperidin-1-yl)methyl]phenoxy}propyl)thiophene-2-carboxamide
• 别名: N-(3-{2-methoxy-4-[(3-methyl-1-piperidinyl)methyl]phenoxy}propyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.159411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6299201
• LogD (pH = 7.4): 2.331725
• Log P: 3.6635172
• 摩尔折射率: 113.9601 cm^3
• 极化性: 43.829445 Å^3
• 极化表面积: 50.8 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: 4.36
• LOG S: -5.05
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8