4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase ID: 466397
• Molecular Formular: C21H29ClN4
• Molecular Mass: 372.93476
• Monoisotopic Mass: 372.20807463
• SMILES: c1(cn(nc1)C)CN1CCC(C2CN(Cc3ccc(Cl)cc3)CC2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(C1)C1CCN(CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C21H29ClN4/c1-24-13-18(12-23-24)15-25-9-6-19(7-10-25)20-8-11-26(16-20)14-17-2-4-21(22)5-3-17/h2-5,12-13,19-20H,6-11,14-16H2,1H3
• InChIKey: DHAWIYNFQGKKQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC Traditional name: 4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-[(1-methylpyrazol-4-yl)methyl]piperidine
• Synonyms: 4-[1-(4-chlorobenzyl)-3-pyrrolidinyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.403357
• LogD (pH = 7.4): 0.9276715
• Log P: 3.4164822
• Molar Refractivity: 120.6086 cm^3
• Polarizability: 42.20251 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.8
• LOG S: -3.76
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5