3-[(dimethylamino)methyl]-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 499297
• Molecular Formular: C18H29N3O3
• Molecular Mass: 335.44116
• Monoisotopic Mass: 335.2208918
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)C1CCN(CC1)Cc1ccco1)C
• InChI: InChI=1S/C18H29N3O3/c1-19(2)13-18(23)7-10-21(14-18)17(22)15-5-8-20(9-6-15)12-16-4-3-11-24-16/h3-4,11,15,23H,5-10,12-14H2,1-2H3
• InChIKey: OVKQJLFHMYSXPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]pyrrolidin-3-ol
• Synonyms: 3-[(dimethylamino)methyl]-1-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9833355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.976288
• LogD (pH = 7.4): -2.6046035
• Log P: -0.11107752
• Molar Refractivity: 93.7567 cm^3
• Polarizability: 36.403885 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.13
• LOG S: -2.85
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 5