N-({1-[(2,3-difluorophenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 323825
• 分子式: C18H20F2N2OS
• 平均质量: 350.4260064
• 单一同位素质量: 350.12644071
• SMILES: c1(c(c(F)ccc1)F)CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)Cc1cccc(c1F)F
• InChI: InChI=1S/C18H20F2N2OS/c19-15-6-1-5-14(17(15)20)12-22-8-2-4-13(11-22)10-21-18(23)16-7-3-9-24-16/h1,3,5-7,9,13H,2,4,8,10-12H2,(H,21,23)
• InChIKey: KXIBSGDSQANTMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2,3-difluorophenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[(2,3-difluorophenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-{[1-(2,3-difluorobenzyl)-3-piperidinyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.156063
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6711994
• LogD (pH = 7.4): 3.231549
• Log P: 3.499284
• 摩尔折射率: 92.1387 cm^3
• 极化性: 34.488148 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.49
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5