3-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase ID: 517849
• Molecular Formular: C25H36N2O4
• Molecular Mass: 428.56434
• Monoisotopic Mass: 428.26750764
• SMILES: C1(=C(OCCO1)C)C(=O)N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H36N2O4/c1-19-6-3-4-7-22(19)17-26-11-9-21(10-12-26)16-27(18-23-8-5-13-30-23)25(28)24-20(2)29-14-15-31-24/h3-4,6-7,21,23H,5,8-18H2,1-2H3
• InChIKey: LWFCDBKSHUCNGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-5,6-dihydro-1,4-dioxine-2-carboxamide
• Synonyms: 3-methyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-5,6-dihydro-1,4-dioxine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.95780885
• LogD (pH = 7.4): 0.5264456
• Log P: 2.3346462
• Molar Refractivity: 124.3822 cm^3
• Polarizability: 47.622715 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.23
• LOG S: -3.35
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 7