1-benzoyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]piperidin-4-amine

• ChemBase ID: 735248
• Molecular Formular: C23H35N3O
• Molecular Mass: 369.5435
• Monoisotopic Mass: 369.27801276
• SMILES: C(=O)(N1CCC(NC2(CN3CCCC3)CCCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)N1CCC(CC1)NC1(CCCCC1)CN1CCCC1
• InChI: InChI=1S/C23H35N3O/c27-22(20-9-3-1-4-10-20)26-17-11-21(12-18-26)24-23(13-5-2-6-14-23)19-25-15-7-8-16-25/h1,3-4,9-10,21,24H,2,5-8,11-19H2
• InChIKey: HVCUXMLVRPGMBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]piperidin-4-amine
• IUPAC Traditional name: 1-benzoyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]piperidin-4-amine
• Synonyms: 1-benzoyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3300035
• LogD (pH = 7.4): -0.30398652
• Log P: 3.0624776
• Molar Refractivity: 111.5501 cm^3
• Polarizability: 43.509434 Å^3
• Polar Surface Area: 35.58 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: 3.11
• LOG S: -4.55
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5