N,N-diethyl-4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]aniline

• ChemBase ID: 763810
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1(C(=O)c2ccc(N(CC)CC)cc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)N1CCCC(C1)OCc1cccnc1)CC
• InChI: InChI=1S/C22H29N3O2/c1-3-24(4-2)20-11-9-19(10-12-20)22(26)25-14-6-8-21(16-25)27-17-18-7-5-13-23-15-18/h5,7,9-13,15,21H,3-4,6,8,14,16-17H2,1-2H3
• InChIKey: OJAJGCJZHONQHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]aniline
• IUPAC Traditional name: N,N-diethyl-4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]aniline
• Synonyms: N,N-diethyl-4-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.930682
• LogD (pH = 7.4): 3.0171056
• Log P: 3.0182877
• Molar Refractivity: 109.566 cm^3
• Polarizability: 41.36757 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.59
• LOG S: -2.79
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7