N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 851327
• Molecular Formular: C20H35N5O
• Molecular Mass: 361.5248
• Monoisotopic Mass: 361.28416077
• SMILES: C(=O)(C1CN(C2CCN(CC2)C(C)C)CCC1)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)C1CCCN(C1)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H35N5O/c1-15(2)24-10-7-18(8-11-24)25-9-5-6-17(13-25)20(26)23(4)14-19-21-12-16(3)22-19/h12,15,17-18H,5-11,13-14H2,1-4H3,(H,21,22)
• InChIKey: YUWZCCMOFBYQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-isopropylpiperidin-4-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]piperidine-3-carboxamide
• Synonyms: 1'-isopropyl-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999629
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.4487386
• LogD (pH = 7.4): -2.503716
• Log P: 0.67032593
• Molar Refractivity: 105.936 cm^3
• Polarizability: 41.17518 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -3.01
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 5