N-cyclopropyl-1-[1-(quinolin-5-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 350153
• Molecular Formular: C24H32N4O
• Molecular Mass: 392.53708
• Monoisotopic Mass: 392.25761166
• SMILES: C(=O)(C1CN(C2CCN(Cc3c4c(nccc4)ccc3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccc2c1cccn2)NC1CC1
• InChI: InChI=1S/C24H32N4O/c29-24(26-20-8-9-20)19-5-3-13-28(17-19)21-10-14-27(15-11-21)16-18-4-1-7-23-22(18)6-2-12-25-23/h1-2,4,6-7,12,19-21H,3,5,8-11,13-17H2,(H,26,29)
• InChIKey: MNGYXZKMKLGLJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[1-(quinolin-5-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[1-(quinolin-5-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-(quinolin-5-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.868878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1619823
• LogD (pH = 7.4): -0.75423557
• Log P: 2.2104194
• Molar Refractivity: 116.1311 cm^3
• Polarizability: 46.680965 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -3.64
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5