N-[(1-{[2-(2-phenylethynyl)phenyl]methyl}piperidin-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 625962
• 分子式: C26H26N2O2
• 平均质量: 398.49684
• 单一同位素质量: 398.19942808
• SMILES: C(#Cc1ccccc1)c1c(CN2CC(CNC(=O)c3occc3)CCC2)cccc1
• Canonical SMILES: O=C(c1ccco1)NCC1CCCN(C1)Cc1ccccc1C#Cc1ccccc1
• InChI: InChI=1S/C26H26N2O2/c29-26(25-13-7-17-30-25)27-18-22-10-6-16-28(19-22)20-24-12-5-4-11-23(24)15-14-21-8-2-1-3-9-21/h1-5,7-9,11-13,17,22H,6,10,16,18-20H2,(H,27,29)
• InChIKey: JJPZNXCKGAYQCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(2-phenylethynyl)phenyl]methyl}piperidin-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(1-{[2-(2-phenylethynyl)phenyl]methyl}piperidin-3-yl)methyl]furan-2-carboxamide
• 别名: N-({1-[2-(phenylethynyl)benzyl]-3-piperidinyl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.025768
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6127901
• LogD (pH = 7.4): 3.3652313
• Log P: 4.482315
• 摩尔折射率: 115.0435 cm^3
• 极化性: 45.486176 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.59
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 7