N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)cyclopent-1-ene-1-carboxamide

• ChemBase ID: 423308
• Molecular Formular: C26H33N3O
• Molecular Mass: 403.55972
• Monoisotopic Mass: 403.26236269
• SMILES: N(C(=O)C1=CCCC1)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(C1=CCCC1)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H33N3O/c1-21-7-2-3-11-25(21)20-28-15-12-22(13-16-28)18-29(19-23-8-6-14-27-17-23)26(30)24-9-4-5-10-24/h2-3,6-9,11,14,17,22H,4-5,10,12-13,15-16,18-20H2,1H3
• InChIKey: TWLBWWDKLNWFSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)cyclopent-1-ene-1-carboxamide
• IUPAC Traditional name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)cyclopent-1-ene-1-carboxamide
• Synonyms: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)-1-cyclopentene-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8037676
• LogD (pH = 7.4): 2.3592772
• Log P: 4.168487
• Molar Refractivity: 124.115 cm^3
• Polarizability: 47.63583 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.46
• LOG S: -4.13
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7