N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethylfuran-3-carboxamide

• ChemBase ID: 414231
• Molecular Formular: C21H27ClN2O2
• Molecular Mass: 374.90428
• Monoisotopic Mass: 374.17610579
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)c(occ1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1ccoc1C)C
• InChI: InChI=1S/C21H27ClN2O2/c1-16-20(10-13-26-16)21(25)23(2)14-18-4-3-11-24(15-18)12-9-17-5-7-19(22)8-6-17/h5-8,10,13,18H,3-4,9,11-12,14-15H2,1-2H3
• InChIKey: TXDUPRDDDYTISH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethylfuran-3-carboxamide
• IUPAC Traditional name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethylfuran-3-carboxamide
• Synonyms: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N,2-dimethyl-3-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.53435653
• LogD (pH = 7.4): 2.106253
• Log P: 3.7571876
• Molar Refractivity: 106.9356 cm^3
• Polarizability: 40.54435 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.6
• LOG S: -4.2
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 6