3-{1-[(4-ethylphenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase ID: 405307
• Molecular Formular: C24H39N3O
• Molecular Mass: 385.58596
• Monoisotopic Mass: 385.30931288
• SMILES: C(=O)(N(C1CCN(CC1)C)C)CCC1CN(Cc2ccc(cc2)CC)CCC1
• Canonical SMILES: CCc1ccc(cc1)CN1CCCC(C1)CCC(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C24H39N3O/c1-4-20-7-9-22(10-8-20)19-27-15-5-6-21(18-27)11-12-24(28)26(3)23-13-16-25(2)17-14-23/h7-10,21,23H,4-6,11-19H2,1-3H3
• InChIKey: UIGIWLDVCLITRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(4-ethylphenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC Traditional name: 3-{1-[(4-ethylphenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• Synonyms: 3-[1-(4-ethylbenzyl)-3-piperidinyl]-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.847464
• LogD (pH = 7.4): 0.4339875
• Log P: 3.3240829
• Molar Refractivity: 118.7906 cm^3
• Polarizability: 46.23159 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.11
• LOG S: -2.77
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6