N-(2-methoxyethyl)-1-[1-(quinolin-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 436368
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: n1c(N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)ccc2c1cccc2
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C23H32N4O2/c1-29-16-12-24-23(28)19-6-4-13-27(17-19)20-10-14-26(15-11-20)22-9-8-18-5-2-3-7-21(18)25-22/h2-3,5,7-9,19-20H,4,6,10-17H2,1H3,(H,24,28)
• InChIKey: VLWQYTCBIAMAPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-1-[1-(quinolin-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-1-[1-(quinolin-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-(2-methoxyethyl)-1'-quinolin-2-yl-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.613983
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2621241
• LogD (pH = 7.4): 0.26959953
• Log P: 2.4589841
• Molar Refractivity: 116.1628 cm^3
• Polarizability: 45.839848 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.07
• LOG S: -3.0
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6