(1R,3S)-3-{[2-(1-benzylpiperidin-4-yl)ethyl]carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase ID: 548436
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)O)CC1)NCCC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)C(=O)O)NCCC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H30N2O3/c24-20(18-6-7-19(14-18)21(25)26)22-11-8-16-9-12-23(13-10-16)15-17-4-2-1-3-5-17/h1-5,16,18-19H,6-15H2,(H,22,24)(H,25,26)/t18-,19+/m0/s1
• InChIKey: XOHANDUFZRYKHN-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-{[2-(1-benzylpiperidin-4-yl)ethyl]carbamoyl}cyclopentane-1-carboxylic acid
• IUPAC Traditional name: (1R,3S)-3-{[2-(1-benzylpiperidin-4-yl)ethyl]carbamoyl}cyclopentane-1-carboxylic acid
• Synonyms: (1R*,3S*)-3-({[2-(1-benzylpiperidin-4-yl)ethyl]amino}carbonyl)cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.966439
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.076805286
• LogD (pH = 7.4): -0.070423126
• Log P: -0.068271555
• Molar Refractivity: 101.7634 cm^3
• Polarizability: 39.736813 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -3.2
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7