2,4-dimethyl-N-{4-[4-({[1-(propan-2-yl)piperidin-3-yl]methyl}amino)piperidin-1-yl]phenyl}benzamide

• ChemBase ID: 405820
• Molecular Formular: C29H42N4O
• Molecular Mass: 462.66998
• Monoisotopic Mass: 462.33586198
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NCC3CN(C(C)C)CCC3)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCC1CCCN(C1)C(C)C
• InChI: InChI=1S/C29H42N4O/c1-21(2)33-15-5-6-24(20-33)19-30-25-13-16-32(17-14-25)27-10-8-26(9-11-27)31-29(34)28-12-7-22(3)18-23(28)4/h7-12,18,21,24-25,30H,5-6,13-17,19-20H2,1-4H3,(H,31,34)
• InChIKey: VFELWTDOWNHJFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-N-{4-[4-({[1-(propan-2-yl)piperidin-3-yl]methyl}amino)piperidin-1-yl]phenyl}benzamide
• IUPAC Traditional name: N-[4-(4-{[(1-isopropylpiperidin-3-yl)methyl]amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide
• Synonyms: N-[4-(4-{[(1-isopropyl-3-piperidinyl)methyl]amino}-1-piperidinyl)phenyl]-2,4-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.89181983
• LogD (pH = 7.4): 1.1299871
• Log P: 5.146122
• Molar Refractivity: 145.5966 cm^3
• Polarizability: 55.022 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.34
• LOG S: -5.94
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 6