3-(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)-N-[2-(dimethylamino)ethyl]propanamide

• ChemBase ID: 602356
• Molecular Formular: C24H39N3O2
• Molecular Mass: 401.58536
• Monoisotopic Mass: 401.3042275
• SMILES: N1(Cc2cc(OC3CCCC3)ccc2)CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1cccc(c1)OC1CCCC1)C
• InChI: InChI=1S/C24H39N3O2/c1-26(2)17-14-25-24(28)11-10-20-12-15-27(16-13-20)19-21-6-5-9-23(18-21)29-22-7-3-4-8-22/h5-6,9,18,20,22H,3-4,7-8,10-17,19H2,1-2H3,(H,25,28)
• InChIKey: XJDQTFRULAGXTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)-N-[2-(dimethylamino)ethyl]propanamide
• IUPAC Traditional name: 3-(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)-N-[2-(dimethylamino)ethyl]propanamide
• Synonyms: 3-{1-[3-(cyclopentyloxy)benzyl]-4-piperidinyl}-N-[2-(dimethylamino)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.058628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7970593
• LogD (pH = 7.4): 0.57764846
• Log P: 3.253332
• Molar Refractivity: 119.7731 cm^3
• Polarizability: 46.964603 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.95
• LOG S: -3.27
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9