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

• ChemBase ID: 664525
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(N(Cc2ncccc2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1)Cc1ccccn1
• InChI: InChI=1S/C23H25N5O2/c1-27(17-19-5-2-3-12-25-19)22-8-7-18(15-26-22)23(29)28-13-9-20(10-14-28)30-21-6-4-11-24-16-21/h2-8,11-12,15-16,20H,9-10,13-14,17H2,1H3
• InChIKey: LOUMPPPEQLJFCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(pyridin-2-ylmethyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-methyl-N-(pyridin-2-ylmethyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• Synonyms: N-methyl-N-(2-pyridinylmethyl)-5-{[4-(3-pyridinyloxy)-1-piperidinyl]carbonyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6108565
• LogD (pH = 7.4): 1.7765552
• Log P: 1.7788786
• Molar Refractivity: 115.2758 cm^3
• Polarizability: 43.631756 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.43
• LOG S: -4.55
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 6