1-[1-(1-methylazepane-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 521514
• Molecular Formular: C25H39N5O2
• Molecular Mass: 441.60946
• Monoisotopic Mass: 441.31037551
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NCc3ncccc3)CC2)CC1)C1N(C)CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)C1CCCCCN1C)NCc1ccccn1
• InChI: InChI=1S/C25H39N5O2/c1-28-14-6-2-3-8-23(28)25(32)30-17-11-22(12-18-30)29-15-9-20(10-16-29)24(31)27-19-21-7-4-5-13-26-21/h4-5,7,13,20,22-23H,2-3,6,8-12,14-19H2,1H3,(H,27,31)
• InChIKey: JHKMNJQNJBRQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-methylazepane-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[1-(1-methylazepane-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1'-[(1-methyl-2-azepanyl)carbonyl]-N-(2-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.433882
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.2440014
• LogD (pH = 7.4): -2.0109904
• Log P: 0.9203762
• Molar Refractivity: 126.662 cm^3
• Polarizability: 49.54249 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.55
• LOG S: -2.22
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 5