(3R,4R)-1-[(2-methoxyquinolin-3-yl)methyl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol

• ChemBase ID: 759982
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: c1(c(nc2c(c1)cccc2)OC)CN1C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O
• Canonical SMILES: COc1nc2ccccc2cc1CN1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C
• InChI: InChI=1S/C24H30N4O2/c1-27(13-10-20-8-5-6-12-25-20)22-11-14-28(17-23(22)29)16-19-15-18-7-3-4-9-21(18)26-24(19)30-2/h3-9,12,15,22-23,29H,10-11,13-14,16-17H2,1-2H3/t22-,23-/m1/s1
• InChIKey: QWIZDTPCGMYRGM-DHIUTWEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(2-methoxyquinolin-3-yl)methyl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[(2-methoxyquinolin-3-yl)methyl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[(2-methoxy-3-quinolinyl)methyl]-4-{methyl[2-(2-pyridinyl)ethyl]amino}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223993
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2552928
• LogD (pH = 7.4): 0.8508641
• Log P: 2.6708803
• Molar Refractivity: 118.4798 cm^3
• Polarizability: 47.62839 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.96
• LOG S: -3.08
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 6