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

• ChemBase ID: 571696
• Molecular Formular: C18H30N4O
• Molecular Mass: 318.457
• Monoisotopic Mass: 318.2419616
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)[C@H]2C[C@@H](N)CCC2)CC1
• Canonical SMILES: N[C@H]1CCC[C@H](C1)C(=O)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C18H30N4O/c1-13(2)22-11-8-20-17(22)14-6-9-21(10-7-14)18(23)15-4-3-5-16(19)12-15/h8,11,13-16H,3-7,9-10,12,19H2,1-2H3/t15-,16+/m1/s1
• InChIKey: KDPYDEMKRUPUQQ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}cyclohexan-1-amine
• IUPAC Traditional name: (1S,3R)-3-[4-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]cyclohexan-1-amine
• Synonyms: ((1S*,3R*)-3-{[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}cyclohexyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3851361
• LogD (pH = 7.4): -1.3414145
• Log P: 1.3083216
• Molar Refractivity: 92.0443 cm^3
• Polarizability: 35.959927 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.12
• LOG S: -2.48
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 3