6-(4-{2-[(1-benzylpyrrolidin-3-yl)carbamoyl]ethyl}piperidin-1-yl)pyridine-3-carboxamide

• ChemBase ID: 585234
• Molecular Formular: C25H33N5O2
• Molecular Mass: 435.56182
• Monoisotopic Mass: 435.26342532
• SMILES: N1(c2ncc(C(=O)N)cc2)CCC(CC1)CCC(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)c1ccc(cn1)C(=O)N
• InChI: InChI=1S/C25H33N5O2/c26-25(32)21-7-8-23(27-16-21)30-14-10-19(11-15-30)6-9-24(31)28-22-12-13-29(18-22)17-20-4-2-1-3-5-20/h1-5,7-8,16,19,22H,6,9-15,17-18H2,(H2,26,32)(H,28,31)
• InChIKey: ZCSLFOKWWZIWIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-{2-[(1-benzylpyrrolidin-3-yl)carbamoyl]ethyl}piperidin-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-(4-{2-[(1-benzylpyrrolidin-3-yl)carbamoyl]ethyl}piperidin-1-yl)pyridine-3-carboxamide
• Synonyms: 6-(4-{3-[(1-benzyl-3-pyrrolidinyl)amino]-3-oxopropyl}-1-piperidinyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.138717
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6705817
• LogD (pH = 7.4): 1.1926944
• Log P: 2.1230488
• Molar Refractivity: 127.1968 cm^3
• Polarizability: 48.211895 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.81
• LOG S: -4.77
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 8