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

• ChemBase ID: 696010
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cnccc1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C25H29N5O2/c31-24(27-18-22-5-2-11-26-17-22)8-7-20-9-14-29(15-10-20)25(32)23-6-1-4-21(16-23)19-30-13-3-12-28-30/h1-6,11-13,16-17,20H,7-10,14-15,18-19H2,(H,27,31)
• InChIKey: BLEMNNKPMAOUCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9807236
• LogD (pH = 7.4): 2.052371
• Log P: 2.0533864
• Molar Refractivity: 135.1784 cm^3
• Polarizability: 47.067215 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.96
• LOG S: -5.53
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8