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

• ChemBase ID: 571959
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NCCCN(C)C)cc1
• Canonical SMILES: CN(CCCNc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1)C
• InChI: InChI=1S/C21H29N5O2/c1-25(2)12-4-11-23-20-7-6-17(15-24-20)21(27)26-13-8-18(9-14-26)28-19-5-3-10-22-16-19/h3,5-7,10,15-16,18H,4,8-9,11-14H2,1-2H3,(H,23,24)
• InChIKey: JWIJSAWWBJAUND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9176497
• LogD (pH = 7.4): -1.3577423
• Log P: 0.6339445
• Molar Refractivity: 111.992 cm^3
• Polarizability: 41.990696 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -3.15
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 8