4-{4-[(adamantan-2-yl)amino]piperidin-1-yl}-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 614072
• Molecular Formular: C28H36N4O
• Molecular Mass: 444.61164
• Monoisotopic Mass: 444.28891179
• SMILES: C1(C2CC3CC1CC(C2)C3)NC1CCN(c2ccc(C(=O)NCc3cnccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NC1C2CC3CC1CC(C2)C3)NCc1cccnc1
• InChI: InChI=1S/C28H36N4O/c33-28(30-18-19-2-1-9-29-17-19)22-3-5-26(6-4-22)32-10-7-25(8-11-32)31-27-23-13-20-12-21(15-23)16-24(27)14-20/h1-6,9,17,20-21,23-25,27,31H,7-8,10-16,18H2,(H,30,33)
• InChIKey: CSLZOLFOMSMABW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(adamantan-2-yl)amino]piperidin-1-yl}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 4-[4-(adamantan-2-ylamino)piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: 4-[4-(2-adamantylamino)-1-piperidinyl]-N-(3-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.607471
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16913918
• LogD (pH = 7.4): 0.3854695
• Log P: 3.4819674
• Molar Refractivity: 132.524 cm^3
• Polarizability: 51.07783 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.7
• LOG S: -6.09
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6