{1-[4-(4-{[(3-chlorophenyl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol

• ChemBase ID: 313296
• Molecular Formular: C25H32ClN3O2
• Molecular Mass: 441.99348
• Monoisotopic Mass: 441.21830496
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4cc(Cl)ccc4)CC3)cc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1cccc(c1)Cl
• InChI: InChI=1S/C25H32ClN3O2/c26-22-5-1-3-19(15-22)16-27-23-10-13-28(14-11-23)24-8-6-21(7-9-24)25(31)29-12-2-4-20(17-29)18-30/h1,3,5-9,15,20,23,27,30H,2,4,10-14,16-18H2
• InChIKey: DVKCTFGHGSYEDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[4-(4-{[(3-chlorophenyl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[4-(4-{[(3-chlorophenyl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol
• Synonyms: [1-(4-{4-[(3-chlorobenzyl)amino]-1-piperidinyl}benzoyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430613
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.011106436
• LogD (pH = 7.4): 1.0302447
• Log P: 3.171775
• Molar Refractivity: 127.3757 cm^3
• Polarizability: 48.537952 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.9
• LOG S: -5.75
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6