(1S,3R)-3-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}cyclohexan-1-amine

• ChemBase ID: 559509
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)[C@H]2C[C@@H](N)CCC2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)[C@@H]1CCC[C@@H](C1)N
• InChI: InChI=1S/C22H30N4O2/c1-28-19-7-3-4-16(13-19)20-14-24-25-21(20)15-8-10-26(11-9-15)22(27)17-5-2-6-18(23)12-17/h3-4,7,13-15,17-18H,2,5-6,8-12,23H2,1H3,(H,24,25)/t17-,18+/m1/s1
• InChIKey: JYVMFBVTANIPGO-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}cyclohexan-1-amine
• IUPAC Traditional name: (1S,3R)-3-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}cyclohexan-1-amine
• Synonyms: (1S*,3R*)-3-({4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)cyclohexanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060789
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0806513
• LogD (pH = 7.4): -0.6767301
• Log P: 1.9439404
• Molar Refractivity: 110.8154 cm^3
• Polarizability: 43.987164 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.46
• LOG S: -4.09
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 4