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

• ChemBase ID: 535394
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@H]2C[C@@H](N)CCC2)CC1)Cc1cnccc1
• Canonical SMILES: N[C@H]1CCC[C@H](C1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H29N5O/c22-19-5-1-4-18(13-19)21(27)25-10-6-17(7-11-25)20-24-9-12-26(20)15-16-3-2-8-23-14-16/h2-3,8-9,12,14,17-19H,1,4-7,10-11,13,15,22H2/t18-,19+/m1/s1
• InChIKey: QRAQAMADWAMYIH-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8115504
• LogD (pH = 7.4): -1.6097643
• Log P: 1.0417393
• Molar Refractivity: 105.3326 cm^3
• Polarizability: 40.973 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: 0.52
• LOG S: -1.02
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4