N-(1-benzylpyrrolidin-3-yl)-3-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]propanamide

• ChemBase ID: 539744
• Molecular Formular: C25H35N5O
• Molecular Mass: 421.5783
• Monoisotopic Mass: 421.28416077
• SMILES: c1(N2CCC(CC2)CCC(=O)NC2CN(Cc3ccccc3)CC2)nc(cc(n1)C)C
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C25H35N5O/c1-19-16-20(2)27-25(26-19)30-14-10-21(11-15-30)8-9-24(31)28-23-12-13-29(18-23)17-22-6-4-3-5-7-22/h3-7,16,21,23H,8-15,17-18H2,1-2H3,(H,28,31)
• InChIKey: DSQOCKVFRGGSFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-3-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-3-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]propanamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-3-[1-(4,6-dimethyl-2-pyrimidinyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4456415
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.09431784
• LogD (pH = 7.4): 1.9828781
• Log P: 2.9136393
• Molar Refractivity: 125.7551 cm^3
• Polarizability: 48.019363 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.9
• LOG S: -5.87
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7