N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-1-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase ID: 571275
• Molecular Formular: C27H40N4
• Molecular Mass: 420.6333
• Monoisotopic Mass: 420.3252973
• SMILES: N1(CC(NC2CCN(Cc3cnccc3)CC2)CCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C27H40N4/c1-22(2)17-23-7-9-24(10-8-23)19-31-14-4-6-27(21-31)29-26-11-15-30(16-12-26)20-25-5-3-13-28-18-25/h3,5,7-10,13,18,22,26-27,29H,4,6,11-12,14-17,19-21H2,1-2H3
• InChIKey: SMKZQBADLVOVJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-1-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-1-(pyridin-3-ylmethyl)piperidin-4-amine
• Synonyms: 1-(4-isobutylbenzyl)-N-[1-(3-pyridinylmethyl)-4-piperidinyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0504
• LogD (pH = 7.4): 1.4928677
• Log P: 4.2389884
• Molar Refractivity: 131.2349 cm^3
• Polarizability: 51.610474 Å^3
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.58
• LOG S: -3.16
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 7