(1R,3S)-3-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}cyclopentan-1-amine

• ChemBase ID: 723706
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@@H]2C[C@H](N)CC2)CC1)Cc1ncccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H27N5O/c21-17-5-4-16(13-17)20(26)24-10-6-15(7-11-24)19-23-9-12-25(19)14-18-3-1-2-8-22-18/h1-3,8-9,12,15-17H,4-7,10-11,13-14,21H2/t16-,17+/m0/s1
• InChIKey: ATVRYTLJCBHGOZ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}cyclopentan-1-amine
• IUPAC Traditional name: (1R,3S)-3-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}cyclopentan-1-amine
• Synonyms: (1R*,3S*)-3-({4-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)cyclopentanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1000223
• LogD (pH = 7.4): -1.9704922
• Log P: 0.6786426
• Molar Refractivity: 100.2094 cm^3
• Polarizability: 39.1323 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.04
• LOG S: -1.75
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4