2-[(4-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}piperidin-1-yl)methyl]pyridine

• ChemBase ID: 353113
• Molecular Formular: C26H35N3O2
• Molecular Mass: 421.575
• Monoisotopic Mass: 421.27292738
• SMILES: N1(CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)C1CCN(CC1)Cc1ncccc1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C26H35N3O2/c1-20(2)31-25-10-5-7-21(17-25)26(30)22-8-6-14-29(18-22)24-11-15-28(16-12-24)19-23-9-3-4-13-27-23/h3-5,7,9-10,13,17,20,22,24H,6,8,11-12,14-16,18-19H2,1-2H3
• InChIKey: MLVJVBPVGNBVNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}piperidin-1-yl)methyl]pyridine
• IUPAC Traditional name: 2-({4-[3-(3-isopropoxybenzoyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• Synonyms: (3-isopropoxyphenyl)[1'-(2-pyridinylmethyl)-1,4'-bipiperidin-3-yl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.347809
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.019269364
• LogD (pH = 7.4): 1.7637371
• Log P: 3.404217
• Molar Refractivity: 125.0483 cm^3
• Polarizability: 48.98573 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.58
• LOG S: -3.33
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6