1-(adamantan-1-yl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase ID: 682402
• Molecular Formular: C27H38N2O3
• Molecular Mass: 438.60222
• Monoisotopic Mass: 438.28824309
• SMILES: C12(N3CCC(Oc4c(C(=O)N5CCCC5)ccc(c4)OC)CC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C12CC3CC(C2)CC(C1)C3)C(=O)N1CCCC1
• InChI: InChI=1S/C27H38N2O3/c1-31-23-4-5-24(26(30)28-8-2-3-9-28)25(15-23)32-22-6-10-29(11-7-22)27-16-19-12-20(17-27)14-21(13-19)18-27/h4-5,15,19-22H,2-3,6-14,16-18H2,1H3
• InChIKey: HYVCYHAHRWRHEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC Traditional name: 1-(adamantan-1-yl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• Synonyms: 1-(1-adamantyl)-4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.0021316856
• LogD (pH = 7.4): 0.64280045
• Log P: 3.4799056
• Molar Refractivity: 126.4651 cm^3
• Polarizability: 49.226913 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.95
• LOG S: -5.03
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4