(3S,4R)-3-methoxy-1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-4-amine

• ChemBase ID: 831985
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(C(=O)N2C[C@@H]([C@@H](CC2)N)OC)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1c[nH]nc1c1cccc(c1)OC
• InChI: InChI=1S/C17H22N4O3/c1-23-12-5-3-4-11(8-12)16-13(9-19-20-16)17(22)21-7-6-14(18)15(10-21)24-2/h3-5,8-9,14-15H,6-7,10,18H2,1-2H3,(H,19,20)/t14-,15+/m1/s1
• InChIKey: YVGVFAMMPSOWOL-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-methoxy-1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-4-amine
• IUPAC Traditional name: (3S,4R)-3-methoxy-1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-4-amine
• Synonyms: (3S*,4R*)-3-methoxy-1-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.629208
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3492897
• LogD (pH = 7.4): -1.2568014
• Log P: 0.44180828
• Molar Refractivity: 91.0747 cm^3
• Polarizability: 35.980923 Å^3
• Polar Surface Area: 93.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.52
• LOG S: -2.48
• Polar Surface Area: 93.47 Å^2
• Rotatable Bonds: 4