N3-({2-[(dimethylamino)methyl]phenyl}methyl)-N1,N1,N3-trimethylpiperidine-1,3-dicarboxamide

• ChemBase ID: 595485
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: C(=O)(N1CC(C(=O)N(Cc2c(CN(C)C)cccc2)C)CCC1)N(C)C
• Canonical SMILES: CN(Cc1ccccc1CN(C(=O)C1CCCN(C1)C(=O)N(C)C)C)C
• InChI: InChI=1S/C20H32N4O2/c1-21(2)13-16-9-6-7-10-17(16)14-23(5)19(25)18-11-8-12-24(15-18)20(26)22(3)4/h6-7,9-10,18H,8,11-15H2,1-5H3
• InChIKey: JOKSXWILCXJJJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-({2-[(dimethylamino)methyl]phenyl}methyl)-N1,N1,N3-trimethylpiperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-({2-[(dimethylamino)methyl]phenyl}methyl)-N1,N1,N3-trimethylpiperidine-1,3-dicarboxamide
• Synonyms: N~3~-{2-[(dimethylamino)methyl]benzyl}-N~1~,N~1~,N~3~-trimethyl-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8638347
• LogD (pH = 7.4): -0.12570922
• Log P: 1.066168
• Molar Refractivity: 105.7282 cm^3
• Polarizability: 40.4524 Å^3
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.47
• LOG S: -3.08
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 5