N-[4-(4-{4-[hydroxy(phenyl)methyl]piperidin-1-yl}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide

• ChemBase ID: 649545
• Molecular Formular: C32H39N3O2
• Molecular Mass: 497.67096
• Monoisotopic Mass: 497.3042275
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(N3CCC(C(c4ccccc4)O)CC3)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)N1CCC(CC1)C(c1ccccc1)O
• InChI: InChI=1S/C32H39N3O2/c1-23-8-13-30(24(2)22-23)32(37)33-27-9-11-28(12-10-27)35-20-16-29(17-21-35)34-18-14-26(15-19-34)31(36)25-6-4-3-5-7-25/h3-13,22,26,29,31,36H,14-21H2,1-2H3,(H,33,37)
• InChIKey: UXTSXQZXYVWRQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{4-[hydroxy(phenyl)methyl]piperidin-1-yl}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide
• IUPAC Traditional name: N-[4-(4-{4-[hydroxy(phenyl)methyl]piperidin-1-yl}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide
• Synonyms: N-(4-{4-[hydroxy(phenyl)methyl]-1,4'-bipiperidin-1'-yl}phenyl)-2,4-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.146993
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4182446
• LogD (pH = 7.4): 3.7539783
• Log P: 5.789724
• Molar Refractivity: 154.3787 cm^3
• Polarizability: 58.17372 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.81
• LOG S: -7.49
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6