N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-3-(1H-pyrazol-1-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 699180
• Molecular Formular: C26H33N5O
• Molecular Mass: 431.57312
• Monoisotopic Mass: 431.2685107
• SMILES: N(C(=O)CCn1nccc1)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)CCn1cccn1
• InChI: InChI=1S/C26H33N5O/c1-22-6-2-3-8-25(22)21-29-15-9-23(10-16-29)19-30(20-24-7-4-12-27-18-24)26(32)11-17-31-14-5-13-28-31/h2-8,12-14,18,23H,9-11,15-17,19-21H2,1H3
• InChIKey: GPQHZWVRYQCUTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-3-(1H-pyrazol-1-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-3-(pyrazol-1-yl)-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-3-(1H-pyrazol-1-yl)-N-(3-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3762499
• LogD (pH = 7.4): 1.1794015
• Log P: 2.9886136
• Molar Refractivity: 139.7396 cm^3
• Polarizability: 49.459743 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.02
• LOG S: -3.48
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 9