N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase ID: 545290
• Molecular Formular: C20H28FN5O
• Molecular Mass: 373.4676232
• Monoisotopic Mass: 373.22778876
• SMILES: n1cnn(c1)CCC(=O)N(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)CCn1cncn1)C
• InChI: InChI=1S/C20H28FN5O/c1-24(20(27)8-12-26-16-22-15-23-26)14-18-6-10-25(11-7-18)9-5-17-3-2-4-19(21)13-17/h2-4,13,15-16,18H,5-12,14H2,1H3
• InChIKey: MPNPPVITODIPPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC Traditional name: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
• Synonyms: N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2161897
• LogD (pH = 7.4): 0.52239996
• Log P: 1.7132349
• Molar Refractivity: 116.3882 cm^3
• Polarizability: 39.544605 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.12
• LOG S: -2.62
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 8