3-(3-{3-[(4-benzylpiperidin-1-yl)methyl]phenoxymethyl}piperidine-1-carbonyl)pyridine

• ChemBase ID: 585521
• Molecular Formular: C31H37N3O2
• Molecular Mass: 483.64438
• Monoisotopic Mass: 483.28857744
• SMILES: N1(C(=O)c2cnccc2)CC(COc2cc(CN3CCC(Cc4ccccc4)CC3)ccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)N1CCCC(C1)COc1cccc(c1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C31H37N3O2/c35-31(29-11-5-15-32-21-29)34-16-6-10-28(23-34)24-36-30-12-4-9-27(20-30)22-33-17-13-26(14-18-33)19-25-7-2-1-3-8-25/h1-5,7-9,11-12,15,20-21,26,28H,6,10,13-14,16-19,22-24H2
• InChIKey: SFDRGJUCFVUNKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{3-[(4-benzylpiperidin-1-yl)methyl]phenoxymethyl}piperidine-1-carbonyl)pyridine
• IUPAC Traditional name: 3-(3-{3-[(4-benzylpiperidin-1-yl)methyl]phenoxymethyl}piperidine-1-carbonyl)pyridine
• Synonyms: 3-{[3-({3-[(4-benzyl-1-piperidinyl)methyl]phenoxy}methyl)-1-piperidinyl]carbonyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7073647
• LogD (pH = 7.4): 3.3456182
• Log P: 4.865089
• Molar Refractivity: 145.4056 cm^3
• Polarizability: 56.083 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.02
• LOG S: -6.03
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8