N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-4-methylbenzamide

• ChemBase ID: 699101
• Molecular Formular: C26H37N3O2
• Molecular Mass: 423.59088
• Monoisotopic Mass: 423.28857744
• SMILES: C(=O)(N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C)c1ccc(cc1)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1ccc(cc1)C)CCN(C)C
• InChI: InChI=1S/C26H37N3O2/c1-21-11-13-23(14-12-21)26(30)29(17-16-27(2)3)19-22-8-7-15-28(18-22)20-24-9-5-6-10-25(24)31-4/h5-6,9-14,22H,7-8,15-20H2,1-4H3
• InChIKey: ODQBNNQLEDMAPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-4-methylbenzamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-4-methylbenzamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7642612
• LogD (pH = 7.4): 1.7538407
• Log P: 3.8990695
• Molar Refractivity: 129.2362 cm^3
• Polarizability: 49.637146 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.88
• LOG S: -2.44
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7