N-(4-{4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl}phenyl)-2,4-dimethylbenzamide

• ChemBase ID: 491706
• Molecular Formular: C27H37N3O2
• Molecular Mass: 435.60158
• Monoisotopic Mass: 435.28857744
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(N3CC(COC)CCC3)CC2)cc1
• Canonical SMILES: COCC1CCCN(C1)C1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C27H37N3O2/c1-20-6-11-26(21(2)17-20)27(31)28-23-7-9-24(10-8-23)29-15-12-25(13-16-29)30-14-4-5-22(18-30)19-32-3/h6-11,17,22,25H,4-5,12-16,18-19H2,1-3H3,(H,28,31)
• InChIKey: DPIYIJNNVZNFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl}phenyl)-2,4-dimethylbenzamide
• IUPAC Traditional name: N-(4-{4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl}phenyl)-2,4-dimethylbenzamide
• Synonyms: N-{4-[3-(methoxymethyl)-1,4'-bipiperidin-1'-yl]phenyl}-2,4-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943511
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2228526
• LogD (pH = 7.4): 2.0933855
• Log P: 4.690167
• Molar Refractivity: 134.7483 cm^3
• Polarizability: 50.478214 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: 3.57
• LOG S: -6.49
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5