N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2E)-2-methylbut-2-en-1-yl]piperidin-3-yl}propanamide

• ChemBase ID: 470080
• Molecular Formular: C22H34N2O3
• Molecular Mass: 374.51696
• Monoisotopic Mass: 374.25694296
• SMILES: N1(C/C(=C/C)/C)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: C/C=C(/CN1CCCC(C1)CCC(=O)NCc1ccc(cc1OC)OC)\C
• InChI: InChI=1S/C22H34N2O3/c1-5-17(2)15-24-12-6-7-18(16-24)8-11-22(25)23-14-19-9-10-20(26-3)13-21(19)27-4/h5,9-10,13,18H,6-8,11-12,14-16H2,1-4H3,(H,23,25)/b17-5+
• InChIKey: LTZCTVOOLVYTGO-YAXRCOADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2E)-2-methylbut-2-en-1-yl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2E)-2-methylbut-2-en-1-yl]piperidin-3-yl}propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-{1-[(2E)-2-methyl-2-buten-1-yl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5586195
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13306932
• LogD (pH = 7.4): 1.3479116
• Log P: 3.161514
• Molar Refractivity: 110.8452 cm^3
• Polarizability: 42.909004 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.7
• LOG S: -3.69
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7