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

• ChemBase ID: 733060
• Molecular Formular: C27H40N4
• Molecular Mass: 420.6333
• Monoisotopic Mass: 420.3252973
• SMILES: N1(CC(NC2CCN(Cc3ncccc3)CC2)CCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C27H40N4/c1-22(2)18-23-8-10-24(11-9-23)19-31-15-5-7-27(21-31)29-25-12-16-30(17-13-25)20-26-6-3-4-14-28-26/h3-4,6,8-11,14,22,25,27,29H,5,7,12-13,15-21H2,1-2H3
• InChIKey: MLBSVHMNARQEKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30651242
• LogD (pH = 7.4): 1.7107267
• Log P: 4.3204603
• Molar Refractivity: 130.7127 cm^3
• Polarizability: 51.611347 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: -3.43
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 7