2-methyl-5-{[(3S,5R)-1-(pyridin-4-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]methoxy}pyridine

• ChemBase ID: 619651
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1ccncc1
• Canonical SMILES: O=C(N1CCCC1)[C@@H]1C[C@H](COc2ccc(nc2)C)CN(C1)Cc1ccncc1
• InChI: InChI=1S/C23H30N4O2/c1-18-4-5-22(13-25-18)29-17-20-12-21(23(28)27-10-2-3-11-27)16-26(15-20)14-19-6-8-24-9-7-19/h4-9,13,20-21H,2-3,10-12,14-17H2,1H3/t20-,21+/m0/s1
• InChIKey: LXCPGKDWNFZWKO-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-{[(3S,5R)-1-(pyridin-4-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]methoxy}pyridine
• IUPAC Traditional name: 2-methyl-5-{[(3S,5R)-1-(pyridin-4-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]methoxy}pyridine
• Synonyms: 2-methyl-5-{[(3S,5R)-1-(4-pyridinylmethyl)-5-(1-pyrrolidinylcarbonyl)-3-piperidinyl]methoxy}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8367884
• LogD (pH = 7.4): 0.06330907
• Log P: 1.1898955
• Molar Refractivity: 112.8243 cm^3
• Polarizability: 43.940216 Å^3
• Polar Surface Area: 58.56 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: 1.91
• LOG S: -2.39
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6