N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2,2-dimethyl-N-(2-methylpropyl)oxane-4-carboxamide

• ChemBase ID: 690420
• Molecular Formular: C26H42N2O3
• Molecular Mass: 430.62328
• Monoisotopic Mass: 430.31954321
• SMILES: N(C(=O)C1CC(OCC1)(C)C)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)C1CCOC(C1)(C)C)CC(C)C
• InChI: InChI=1S/C26H42N2O3/c1-20(2)17-28(25(29)22-12-15-31-26(3,4)16-22)18-21-10-13-27(14-11-21)19-23-8-6-7-9-24(23)30-5/h6-9,20-22H,10-19H2,1-5H3
• InChIKey: JPPDKQAYZGOUNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2,2-dimethyl-N-(2-methylpropyl)oxane-4-carboxamide
• IUPAC Traditional name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2,2-dimethyl-N-(2-methylpropyl)oxane-4-carboxamide
• Synonyms: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.040015
• LogD (pH = 7.4): 2.8047798
• Log P: 3.833733
• Molar Refractivity: 127.1561 cm^3
• Polarizability: 49.807144 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.71
• LOG S: -3.51
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6