N-[2-(dimethylamino)ethyl]-N-methyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 476169
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(N(CCN(C)C)C)cc1
• Canonical SMILES: CN(CCN(c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1)C)C
• InChI: InChI=1S/C21H29N5O2/c1-24(2)13-14-25(3)20-7-6-17(15-23-20)21(27)26-11-8-18(9-12-26)28-19-5-4-10-22-16-19/h4-7,10,15-16,18H,8-9,11-14H2,1-3H3
• InChIKey: KNVXDMOLDOPMMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-methyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-methyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• Synonyms: N,N,N'-trimethyl-N'-(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyridin-2-yl)ethane-1,2-diamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.62
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0
• Log P: 0.73

JChem

• Molar Refractivity: 111.3614 cm^3
• Polarizability: 41.990124 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.9108644
• LogD (pH = 7.4): -0.13758855
• Log P: 1.2092506