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

• ChemBase ID: 591758
• Molecular Formular: C27H35N5O
• Molecular Mass: 445.5997
• Monoisotopic Mass: 445.28416077
• SMILES: n1n(cc(c1)CCC(=O)N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1)C
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)CCc1cnn(c1)C
• InChI: InChI=1S/C27H35N5O/c1-22-6-3-4-8-26(22)21-31-14-11-23(12-15-31)19-32(20-24-7-5-13-28-16-24)27(33)10-9-25-17-29-30(2)18-25/h3-8,13,16-18,23H,9-12,14-15,19-21H2,1-2H3
• InChIKey: YVIPDEODYBCVHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 9
• H Acceptors: 5
• H Donor: 0
• Log P: 2.37
• LOG S: -4.1

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.008897463
• LogD (pH = 7.4): 1.5467229
• Log P: 3.3559344
• Molar Refractivity: 144.8642 cm^3
• Polarizability: 51.220528 Å^3
• Polar Surface Area: 54.26 Å^2