N,1-dimethyl-N-[2-phenyl-1-(1-{[4-(pyrrolidin-1-yl)phenyl]methyl}piperidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 721596
• Molecular Formular: C30H39N5O
• Molecular Mass: 485.66356
• Monoisotopic Mass: 485.31546089
• SMILES: c1(C(=O)N(C(C2CCN(Cc3ccc(N4CCCC4)cc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)Cc1ccc(cc1)N1CCCC1)Cc1ccccc1)C
• InChI: InChI=1S/C30H39N5O/c1-32-19-16-28(31-32)30(36)33(2)29(22-24-8-4-3-5-9-24)26-14-20-34(21-15-26)23-25-10-12-27(13-11-25)35-17-6-7-18-35/h3-5,8-13,16,19,26,29H,6-7,14-15,17-18,20-23H2,1-2H3
• InChIKey: AEALRMXUJPSXLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-N-[2-phenyl-1-(1-{[4-(pyrrolidin-1-yl)phenyl]methyl}piperidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N,1-dimethyl-N-[2-phenyl-1-(1-{[4-(pyrrolidin-1-yl)phenyl]methyl}piperidin-4-yl)ethyl]pyrazole-3-carboxamide
• Synonyms: N,1-dimethyl-N-(2-phenyl-1-{1-[4-(1-pyrrolidinyl)benzyl]-4-piperidinyl}ethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7046269
• LogD (pH = 7.4): 3.3560534
• Log P: 4.883571
• Molar Refractivity: 159.3503 cm^3
• Polarizability: 56.091057 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.37
• LOG S: -5.88
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 8