1-{4-[4-({[1-(morpholin-4-yl)cycloheptyl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-ol

• ChemBase ID: 451749
• Molecular Formular: C29H46N4O3
• Molecular Mass: 498.70054
• Monoisotopic Mass: 498.35699135
• SMILES: N1(C(=O)c2ccc(N3CCC(NCC4(N5CCOCC5)CCCCCC4)CC3)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C29H46N4O3/c34-27-6-5-15-32(22-27)28(35)24-7-9-26(10-8-24)31-16-11-25(12-17-31)30-23-29(13-3-1-2-4-14-29)33-18-20-36-21-19-33/h7-10,25,27,30,34H,1-6,11-23H2
• InChIKey: KVHSSFNXHYXWTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-({[1-(morpholin-4-yl)cycloheptyl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-ol
• IUPAC Traditional name: 1-{4-[4-({[1-(morpholin-4-yl)cycloheptyl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-ol
• Synonyms: 1-{4-[4-({[1-(4-morpholinyl)cycloheptyl]methyl}amino)-1-piperidinyl]benzoyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.866894
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0185736
• LogD (pH = 7.4): -0.042331215
• Log P: 2.766255
• Molar Refractivity: 145.6167 cm^3
• Polarizability: 56.262985 Å^3
• Polar Surface Area: 68.28 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: 3.53
• LOG S: -3.99
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 6