N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase ID: 480113
• Molecular Formular: C19H29FN4O
• Molecular Mass: 348.4581632
• Monoisotopic Mass: 348.23253979
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)NC[C@H]2NC[C@H](C2)F)CC1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C19H29FN4O/c1-15-3-2-4-18(11-15)24-9-7-23(8-10-24)6-5-19(25)22-14-17-12-16(20)13-21-17/h2-4,11,16-17,21H,5-10,12-14H2,1H3,(H,22,25)/t16-,17-/m0/s1
• InChIKey: SISGKAJZSOJZCB-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• Synonyms: N-{[(2S,4S)-4-fluoro-2-pyrrolidinyl]methyl}-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.458552
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.1814947
• LogD (pH = 7.4): -0.8884832
• Log P: 1.4181154
• Molar Refractivity: 98.6422 cm^3
• Polarizability: 37.820724 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.19
• LOG S: -2.76
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 6