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

• ChemBase编号: 665915
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1(oc(cc1)CN1CC(CCc2c(C)cccc2)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C21H28N2O2/c1-16-6-3-4-8-18(16)10-9-17-7-5-13-23(14-17)15-19-11-12-20(25-19)21(24)22-2/h3-4,6,8,11-12,17H,5,7,9-10,13-15H2,1-2H3,(H,22,24)
• InChIKey: QTNGYIXBYGVTRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-5-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)furan-2-carboxamide
• 别名: N-methyl-5-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.807006
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9839618
• LogD (pH = 7.4): 2.7544081
• Log P: 3.7209084
• 摩尔折射率: 101.796 cm^3
• 极化性: 38.683968 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: 3.58
• LOG S: -4.74
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6