1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 459593
• Molecular Formular: C18H32N4O2
• Molecular Mass: 336.47228
• Monoisotopic Mass: 336.25252628
• SMILES: n1n(c(c(c1C)CCC(=O)N1C[C@H](C[C@@H](C1)CO)CN(C)C)C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H32N4O2/c1-13-17(14(2)21(5)19-13)6-7-18(24)22-10-15(9-20(3)4)8-16(11-22)12-23/h15-16,23H,6-12H2,1-5H3/t15-,16+/m1/s1
• InChIKey: QPJROVPVFOFGER-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• Synonyms: {(3S*,5R*)-5-[(dimethylamino)methyl]-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4330547
• LogD (pH = 7.4): -2.1423454
• Log P: -0.046421625
• Molar Refractivity: 108.6986 cm^3
• Polarizability: 37.14793 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.17
• LOG S: -3.11
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6