(1R,3S)-3-[4-(benzyloxy)-4-(prop-2-en-1-yl)piperidine-1-carbonyl]cyclopentan-1-amine

• ChemBase ID: 848474
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: C(=O)(N1CCC(CC1)(OCc1ccccc1)CC=C)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: C=CCC1(CCN(CC1)C(=O)[C@H]1CC[C@H](C1)N)OCc1ccccc1
• InChI: InChI=1S/C21H30N2O2/c1-2-10-21(25-16-17-6-4-3-5-7-17)11-13-23(14-12-21)20(24)18-8-9-19(22)15-18/h2-7,18-19H,1,8-16,22H2/t18-,19+/m0/s1
• InChIKey: RMAVZWMVLOZRHT-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-[4-(benzyloxy)-4-(prop-2-en-1-yl)piperidine-1-carbonyl]cyclopentan-1-amine
• IUPAC Traditional name: (1R,3S)-3-[4-(benzyloxy)-4-(prop-2-en-1-yl)piperidine-1-carbonyl]cyclopentan-1-amine
• Synonyms: ((1R*,3S*)-3-{[4-allyl-4-(benzyloxy)-1-piperidinyl]carbonyl}cyclopentyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8027754
• LogD (pH = 7.4): -0.39849758
• Log P: 2.221736
• Molar Refractivity: 101.0829 cm^3
• Polarizability: 39.684532 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.05
• LOG S: -4.3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 6