1-({[(1R,2R)-2-(benzyloxy)cyclopentyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase ID: 734797
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: C(=O)(N[C@H]1[C@H](OCc2ccccc2)CCC1)CN1CCC(C(=O)N)CC1
• Canonical SMILES: O=C(N[C@@H]1CCC[C@H]1OCc1ccccc1)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C20H29N3O3/c21-20(25)16-9-11-23(12-10-16)13-19(24)22-17-7-4-8-18(17)26-14-15-5-2-1-3-6-15/h1-3,5-6,16-18H,4,7-14H2,(H2,21,25)(H,22,24)/t17-,18-/m1/s1
• InChIKey: UYCJJHCUWSPSEH-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({[(1R,2R)-2-(benzyloxy)cyclopentyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-({[(1R,2R)-2-(benzyloxy)cyclopentyl]carbamoyl}methyl)piperidine-4-carboxamide
• Synonyms: 1-(2-{[(1R,2R)-2-(benzyloxy)cyclopentyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.311583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7970305
• LogD (pH = 7.4): 0.74593693
• Log P: 0.9984521
• Molar Refractivity: 100.1342 cm^3
• Polarizability: 39.287365 Å^3
• Polar Surface Area: 84.66 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: 1.4
• LOG S: -3.02
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7