3-methyl-N-{2-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]ethyl}thiophene-2-carboxamide

• ChemBase编号: 722093
• 分子式: C19H31N3OS
• 平均质量: 349.53394
• 单一同位素质量: 349.21878363
• SMILES: c1(C(=O)NCCC2CN(C3CCN(CC3)C)CCC2)c(ccs1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)CCNC(=O)c1sccc1C
• InChI: InChI=1S/C19H31N3OS/c1-15-8-13-24-18(15)19(23)20-9-5-16-4-3-10-22(14-16)17-6-11-21(2)12-7-17/h8,13,16-17H,3-7,9-12,14H2,1-2H3,(H,20,23)
• InChIKey: PDANHOWUPWQLEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{2-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]ethyl}thiophene-2-carboxamide
• IUPAC传统名: 3-methyl-N-{2-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]ethyl}thiophene-2-carboxamide
• 别名: 3-methyl-N-[2-(1'-methyl-1,4'-bipiperidin-3-yl)ethyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.80001
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6947038
• LogD (pH = 7.4): -0.6602122
• Log P: 2.4326465
• 摩尔折射率: 102.2854 cm^3
• 极化性: 39.119972 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5