[(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(3-methylpyridin-4-yl)pyrrolidin-3-yl]methanol

• ChemBase ID: 818393
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: N1(c2c(cncc2)C)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)c1ccncc1C
• InChI: InChI=1S/C18H29N3O2/c1-14-8-19-5-2-18(14)21-10-16(17(11-21)13-23)9-20-6-3-15(12-22)4-7-20/h2,5,8,15-17,22-23H,3-4,6-7,9-13H2,1H3/t16-,17-/m1/s1
• InChIKey: CFUNCUPGRZFMAG-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(3-methylpyridin-4-yl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(3-methylpyridin-4-yl)pyrrolidin-3-yl]methanol
• Synonyms: (1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(3-methylpyridin-4-yl)pyrrolidin-3-yl]methyl}piperidin-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.140594
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.0397706
• LogD (pH = 7.4): -2.4603121
• Log P: 0.20994486
• Molar Refractivity: 93.784 cm^3
• Polarizability: 35.735844 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.28
• LOG S: -0.76
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 5