N-(2,4-dimethoxyphenyl)-3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxamide

• ChemBase ID: 657072
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: C(=O)(N1CC(N(Cc2ccncc2)CC)CCC1)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)Nc1ccc(cc1OC)OC)Cc1ccncc1
• InChI: InChI=1S/C22H30N4O3/c1-4-25(15-17-9-11-23-12-10-17)18-6-5-13-26(16-18)22(27)24-20-8-7-19(28-2)14-21(20)29-3/h7-12,14,18H,4-6,13,15-16H2,1-3H3,(H,24,27)
• InChIKey: QAIXYODBPRUEMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2,4-dimethoxyphenyl)-3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxamide
• Synonyms: N-(2,4-dimethoxyphenyl)-3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.19222
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.52896094
• LogD (pH = 7.4): 1.2210054
• Log P: 2.357238
• Molar Refractivity: 114.7521 cm^3
• Polarizability: 43.760345 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.76
• LOG S: -3.06
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4