N-[(3R,4S)-1-[4-(piperidine-1-carbonyl)pyridin-2-yl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 458957
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(c2cc(C(=O)N3CCCCC3)ccn2)C[C@@H]([C@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C)c1nccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H30N4O2/c1-3-7-17-13-24(14-18(17)22-15(2)25)19-12-16(8-9-21-19)20(26)23-10-5-4-6-11-23/h8-9,12,17-18H,3-7,10-11,13-14H2,1-2H3,(H,22,25)/t17-,18-/m0/s1
• InChIKey: CVMGKLJRWZQYON-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[4-(piperidine-1-carbonyl)pyridin-2-yl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-[4-(piperidine-1-carbonyl)pyridin-2-yl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3R*,4S*)-1-[4-(1-piperidinylcarbonyl)-2-pyridinyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.277454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8910133
• LogD (pH = 7.4): 1.9442332
• Log P: 1.9449589
• Molar Refractivity: 103.2356 cm^3
• Polarizability: 38.941982 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.61
• LOG S: -3.19
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5