1-[4-(4-{[3-(propan-2-yloxy)propyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol

• ChemBase ID: 408444
• Molecular Formular: C23H37N3O3
• Molecular Mass: 403.55818
• Monoisotopic Mass: 403.28349206
• SMILES: N1(C(=O)c2ccc(N3CCC(CC3)NCCCOC(C)C)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCCOC(C)C
• InChI: InChI=1S/C23H37N3O3/c1-18(2)29-16-4-12-24-20-10-14-25(15-11-20)21-8-6-19(7-9-21)23(28)26-13-3-5-22(27)17-26/h6-9,18,20,22,24,27H,3-5,10-17H2,1-2H3
• InChIKey: NJSJYZVCXAXCRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-{[3-(propan-2-yloxy)propyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol
• IUPAC Traditional name: 1-(4-{4-[(3-isopropoxypropyl)amino]piperidin-1-yl}benzoyl)piperidin-3-ol
• Synonyms: 1-(4-{4-[(3-isopropoxypropyl)amino]-1-piperidinyl}benzoyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.866893
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6471295
• LogD (pH = 7.4): -1.1898028
• Log P: 1.58487
• Molar Refractivity: 118.0946 cm^3
• Polarizability: 45.143665 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.85
• LOG S: -4.56
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 7