1-(adamantan-2-yl)-3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

• ChemBase ID: 693604
• Molecular Formular: C23H35N5O
• Molecular Mass: 397.5569
• Monoisotopic Mass: 397.28416077
• SMILES: c1(nnn(c1)CC1CN(C2C3CC4CC2CC(C3)C4)CCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCN(C1)C1C2CC3CC1CC(C2)C3)N1CCCC1
• InChI: InChI=1S/C23H35N5O/c29-23(26-5-1-2-6-26)21-15-28(25-24-21)14-16-4-3-7-27(13-16)22-19-9-17-8-18(11-19)12-20(22)10-17/h15-20,22H,1-14H2
• InChIKey: NYTSYXCBQWHGSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-2-yl)-3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC Traditional name: 1-(adamantan-2-yl)-3-{[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]methyl}piperidine
• Synonyms: 1-(2-adamantyl)-3-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.68192166
• LogD (pH = 7.4): -0.4105051
• Log P: 2.8146365
• Molar Refractivity: 124.9797 cm^3
• Polarizability: 43.74053 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.76
• LOG S: -4.07
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4