N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide

• ChemBase ID: 679366
• Molecular Formular: C25H33N3O2
• Molecular Mass: 407.54842
• Monoisotopic Mass: 407.25727731
• SMILES: N(C(=O)c1ccncc1)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1ccncc1)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H33N3O2/c1-20-5-2-3-6-23(20)18-27-14-10-21(11-15-27)17-28(19-24-7-4-16-30-24)25(29)22-8-12-26-13-9-22/h2-3,5-6,8-9,12-13,21,24H,4,7,10-11,14-19H2,1H3
• InChIKey: AIPMUGRTCPOSLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.09783612
• LogD (pH = 7.4): 1.3892198
• Log P: 3.1974561
• Molar Refractivity: 120.9505 cm^3
• Polarizability: 46.48397 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.29
• LOG S: -3.26
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7