N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-fluoro-4-methoxy-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 562496
• Molecular Formular: C25H32FN3O2
• Molecular Mass: 425.5388832
• Monoisotopic Mass: 425.2478555
• SMILES: N(C(=O)c1cc(c(cc1)OC)F)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H32FN3O2/c1-31-24-9-8-21(15-23(24)26)25(30)29(18-20-5-4-12-27-16-20)17-19-10-13-28(14-11-19)22-6-2-3-7-22/h4-5,8-9,12,15-16,19,22H,2-3,6-7,10-11,13-14,17-18H2,1H3
• InChIKey: OOTNDTAFMIATDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-fluoro-4-methoxy-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-fluoro-4-methoxy-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: N-[(1-cyclopentyl-4-piperidinyl)methyl]-3-fluoro-4-methoxy-N-(3-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.07835164
• LogD (pH = 7.4): 1.1035901
• Log P: 3.6051784
• Molar Refractivity: 120.7474 cm^3
• Polarizability: 46.190506 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.39
• LOG S: -4.03
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6