N-[(1-{[5-(2-chlorophenyl)furan-2-yl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 787091
• 分子式: C22H23ClN2O2S
• 平均质量: 414.94822
• 单一同位素质量: 414.11687667
• SMILES: c1(oc(cc1)CN1CC(CNC(=O)c2sccc2)CCC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C22H23ClN2O2S/c23-19-7-2-1-6-18(19)20-10-9-17(27-20)15-25-11-3-5-16(14-25)13-24-22(26)21-8-4-12-28-21/h1-2,4,6-10,12,16H,3,5,11,13-15H2,(H,24,26)
• InChIKey: SSLGZKOZUXOPBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-(2-chlorophenyl)furan-2-yl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: N-[(1-{[5-(2-chlorophenyl)furan-2-yl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• 别名: N-[(1-{[5-(2-chlorophenyl)-2-furyl]methyl}-3-piperidinyl)methyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.156064
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5060481
• LogD (pH = 7.4): 3.2415538
• Log P: 4.445398
• 摩尔折射率: 113.9153 cm^3
• 极化性: 44.79924 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.9
• LOG S: -5.89
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6