N-cyclopropyl-1-{1-[2-(3-hydroxyphenyl)acetyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 428505
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: C(=O)(C1CN(C2CCN(C(=O)Cc3cc(O)ccc3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)Cc1cccc(c1)O)NC1CC1
• InChI: InChI=1S/C22H31N3O3/c26-20-5-1-3-16(13-20)14-21(27)24-11-8-19(9-12-24)25-10-2-4-17(15-25)22(28)23-18-6-7-18/h1,3,5,13,17-19,26H,2,4,6-12,14-15H2,(H,23,28)
• InChIKey: RFARLLLJMOCVDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-{1-[2-(3-hydroxyphenyl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{1-[2-(3-hydroxyphenyl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-[(3-hydroxyphenyl)acetyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.146214
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2807016
• LogD (pH = 7.4): -0.9472453
• Log P: 0.38180068
• Molar Refractivity: 108.5712 cm^3
• Polarizability: 42.15585 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -2.23
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5