3-{1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide

• ChemBase ID: 358590
• Molecular Formular: C22H31N3O4
• Molecular Mass: 401.49924
• Monoisotopic Mass: 401.23145649
• SMILES: N1([C@H](C(=O)N2CCC(CC2)CCC(=O)Nc2cc(OC)ccc2)CCC1)C(=O)C
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)C
• InChI: InChI=1S/C22H31N3O4/c1-16(26)25-12-4-7-20(25)22(28)24-13-10-17(11-14-24)8-9-21(27)23-18-5-3-6-19(15-18)29-2/h3,5-6,15,17,20H,4,7-14H2,1-2H3,(H,23,27)/t20-/m0/s1
• InChIKey: GRFXBBVHIYYURE-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-{1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• Synonyms: 3-[1-(1-acetyl-L-prolyl)-4-piperidinyl]-N-(3-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785154
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1361217
• LogD (pH = 7.4): 1.1361216
• Log P: 1.1361217
• Molar Refractivity: 111.5443 cm^3
• Polarizability: 42.647644 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -3.33
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5