(3S,4S)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrrolidin-3-ol

• ChemBase ID: 522068
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: [C@@H]1(N2CCC(CC2)OCc2ncccc2)[C@H](CN(C1)Cc1cn(nc1)C)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCC(CC1)OCc1ccccn1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H29N5O2/c1-23-11-16(10-22-23)12-24-13-19(20(26)14-24)25-8-5-18(6-9-25)27-15-17-4-2-3-7-21-17/h2-4,7,10-11,18-20,26H,5-6,8-9,12-15H2,1H3/t19-,20-/m0/s1
• InChIKey: HKEJKTWOOWJQLG-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[4-(2-pyridinylmethoxy)-1-piperidinyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184971
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9494486
• LogD (pH = 7.4): -1.2261744
• Log P: 0.16851303
• Molar Refractivity: 115.5959 cm^3
• Polarizability: 40.75169 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.81
• LOG S: 0.43
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 6