3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]benzamide

• ChemBase ID: 524074
• Molecular Formular: C23H32ClN3O4
• Molecular Mass: 449.97088
• Monoisotopic Mass: 449.2081342
• SMILES: c1(oc(cc1)COC)CN1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C
• InChI: InChI=1S/C23H32ClN3O4/c1-26(2)13-10-25-23(28)17-4-7-22(21(24)14-17)31-18-8-11-27(12-9-18)15-19-5-6-20(30-19)16-29-3/h4-7,14,18H,8-13,15-16H2,1-3H3,(H,25,28)
• InChIKey: NFWITHQRSSJDRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]benzamide
• IUPAC Traditional name: 3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]benzamide
• Synonyms: 3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinyl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673979
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.917346
• LogD (pH = 7.4): 0.5267736
• Log P: 2.1198838
• Molar Refractivity: 123.2194 cm^3
• Polarizability: 47.313248 Å^3
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.89
• LOG S: -3.59
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 8