N-cyclopropyl-N-(1-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide

• ChemBase ID: 503491
• Molecular Formular: C28H35N5O
• Molecular Mass: 457.6104
• Monoisotopic Mass: 457.28416077
• SMILES: c1(c(nn(c1)C)C)CN1CCC(C(N(C(=O)c2ncccc2)C2CC2)Cc2ccccc2)CC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1)C
• InChI: InChI=1S/C28H35N5O/c1-21-24(19-31(2)30-21)20-32-16-13-23(14-17-32)27(18-22-8-4-3-5-9-22)33(25-11-12-25)28(34)26-10-6-7-15-29-26/h3-10,15,19,23,25,27H,11-14,16-18,20H2,1-2H3
• InChIKey: AAFRKVDNVARRFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-(1-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-(1-{1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• Synonyms: N-cyclopropyl-N-(1-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2-phenylethyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9859614
• LogD (pH = 7.4): 2.7542918
• Log P: 3.7489922
• Molar Refractivity: 147.0265 cm^3
• Polarizability: 52.117462 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.53
• LOG S: -4.21
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 8