N-butyl-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carboxamide

• ChemBase ID: 408241
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: N1(C(=O)NCCCC)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: CCCCNC(=O)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H32N4O/c1-2-3-10-22-20(25)24-13-8-19(16-24)18-6-11-23(12-7-18)15-17-5-4-9-21-14-17/h4-5,9,14,18-19H,2-3,6-8,10-13,15-16H2,1H3,(H,22,25)
• InChIKey: YHZLESVNTUFTLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-butyl-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carboxamide
• Synonyms: N-butyl-3-[1-(3-pyridinylmethyl)-4-piperidinyl]-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.69256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0789776
• LogD (pH = 7.4): 0.6500528
• Log P: 1.8833557
• Molar Refractivity: 101.8491 cm^3
• Polarizability: 39.46429 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.44
• LOG S: -4.0
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4