1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 818531
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: N1(C(=O)CCn2ncc(c2)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CCn1ncc(c1)C
• InChI: InChI=1S/C18H30N4O2/c1-15-9-19-22(10-15)8-5-18(24)21-12-16(17(13-21)14-23)11-20-6-3-2-4-7-20/h9-10,16-17,23H,2-8,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: IDIOHFNTVKDPTI-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
• Synonyms: [(3R*,4R*)-1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1583912
• LogD (pH = 7.4): -1.7443693
• Log P: 0.17454483
• Molar Refractivity: 106.415 cm^3
• Polarizability: 36.585026 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: 0.67
• LOG S: -2.21
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6