N'-[2-(dimethylamino)ethyl]-N'-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-N,N-dimethylbutanediamide

• ChemBase ID: 381617
• Molecular Formular: C24H40N4O3
• Molecular Mass: 432.5994
• Monoisotopic Mass: 432.31004116
• SMILES: N1(Cc2c(OC)cccc2)CC(CN(C(=O)CCC(=O)N(C)C)CCN(C)C)CCC1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)CCC(=O)N(C)C)CCN(C)C
• InChI: InChI=1S/C24H40N4O3/c1-25(2)15-16-28(24(30)13-12-23(29)26(3)4)18-20-9-8-14-27(17-20)19-21-10-6-7-11-22(21)31-5/h6-7,10-11,20H,8-9,12-19H2,1-5H3
• InChIKey: KJYDACHVYUYOIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.6738763
• LogD (pH = 7.4): -1.1568336
• Log P: 0.99674606
• Molar Refractivity: 126.0334 cm^3
• Polarizability: 48.890762 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.29
• LOG S: -0.26
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 9