4-(4-{[1-(6-methoxynaphthalen-2-yl)ethyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide

• ChemBase ID: 608581
• Molecular Formular: C27H33N3O2
• Molecular Mass: 431.56982
• Monoisotopic Mass: 431.25727731
• SMILES: C(=O)(c1ccc(N2CCC(NC(c3cc4c(cc(cc4)OC)cc3)C)CC2)cc1)N(C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(NC1CCN(CC1)c1ccc(cc1)C(=O)N(C)C)C
• InChI: InChI=1S/C27H33N3O2/c1-19(21-5-6-23-18-26(32-4)12-9-22(23)17-21)28-24-13-15-30(16-14-24)25-10-7-20(8-11-25)27(31)29(2)3/h5-12,17-19,24,28H,13-16H2,1-4H3
• InChIKey: HTCISJZIUQTPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[1-(6-methoxynaphthalen-2-yl)ethyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide
• IUPAC Traditional name: 4-(4-{[1-(6-methoxynaphthalen-2-yl)ethyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide
• Synonyms: 4-(4-{[1-(6-methoxy-2-naphthyl)ethyl]amino}-1-piperidinyl)-N,N-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7830904
• LogD (pH = 7.4): 1.5731219
• Log P: 3.995894
• Molar Refractivity: 131.4596 cm^3
• Polarizability: 51.333397 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.87
• LOG S: -5.68
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5