3-(1-methylpiperidin-2-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}propanamide

• ChemBase ID: 781237
• Molecular Formular: C17H28N4O
• Molecular Mass: 304.43042
• Monoisotopic Mass: 304.22631154
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: O=C(NCC1(CC1)Cn1cccn1)CCC1CCCCN1C
• InChI: InChI=1S/C17H28N4O/c1-20-11-3-2-5-15(20)6-7-16(22)18-13-17(8-9-17)14-21-12-4-10-19-21/h4,10,12,15H,2-3,5-9,11,13-14H2,1H3,(H,18,22)
• InChIKey: CVEAGSHAWAULHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylpiperidin-2-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}propanamide
• IUPAC Traditional name: 3-(1-methylpiperidin-2-yl)-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}propanamide
• Synonyms: 3-(1-methyl-2-piperidinyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.882067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0696535
• LogD (pH = 7.4): -0.7923593
• Log P: 1.3181833
• Molar Refractivity: 98.8731 cm^3
• Polarizability: 34.194305 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.93
• LOG S: -2.21
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7