N-cyclopropyl-1-{1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 576917
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: C(=O)(C1CN(C2CCN(Cc3cc(c(cc3)OC)O)CC2)CCC1)NC1CC1
• Canonical SMILES: COc1ccc(cc1O)CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C22H33N3O3/c1-28-21-7-4-16(13-20(21)26)14-24-11-8-19(9-12-24)25-10-2-3-17(15-25)22(27)23-18-5-6-18/h4,7,13,17-19,26H,2-3,5-6,8-12,14-15H2,1H3,(H,23,27)
• InChIKey: QNCLRRCKXTVPHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-{1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-(3-hydroxy-4-methoxybenzyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.633277
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7095869
• LogD (pH = 7.4): -1.0242318
• Log P: 0.9013951
• Molar Refractivity: 110.6539 cm^3
• Polarizability: 43.146633 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.4
• LOG S: -2.1
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 5