N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide

• ChemBase ID: 864013
• Molecular Formular: C26H33N3O2
• Molecular Mass: 419.55912
• Monoisotopic Mass: 419.25727731
• SMILES: N(C(=O)c1ccncc1)(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(c1ccncc1)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H33N3O2/c30-26(21-7-11-27-12-8-21)29(19-25-6-3-15-31-25)18-20-9-13-28(14-10-20)24-16-22-4-1-2-5-23(22)17-24/h1-2,4-5,7-8,11-12,20,24-25H,3,6,9-10,13-19H2
• InChIKey: CZERPZUJOQJMIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.32166237
• LogD (pH = 7.4): 0.9472256
• Log P: 3.0723517
• Molar Refractivity: 123.6441 cm^3
• Polarizability: 47.51805 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 2.78
• LOG S: -4.08