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

• ChemBase ID: 401950
• 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)Cc1cnccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H27N5O/c21-18-4-3-17(12-18)20(26)24-9-5-16(6-10-24)19-23-8-11-25(19)14-15-2-1-7-22-13-15/h1-2,7-8,11,13,16-18H,3-6,9-10,12,14,21H2/t17-,18+/m0/s1
• InChIKey: BNNPIUOYSZVJQJ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -3.2561045
• LogD (pH = 7.4): -2.053896
• Log P: 0.59717065
• Molar Refractivity: 100.7316 cm^3
• Polarizability: 39.13142 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4

供应商提供(Chembridge)

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