3-(2-{4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}propyl)pyridine

• ChemBase ID: 470275
• Molecular Formular: C25H32ClN3O2
• Molecular Mass: 441.99348
• Monoisotopic Mass: 441.21830496
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(C(Cc2cnccc2)C)CC1
• Canonical SMILES: Clc1ccc(c(c1)OC1CCN(CC1)C(Cc1cccnc1)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C25H32ClN3O2/c1-19(16-20-6-5-11-27-18-20)28-14-9-22(10-15-28)31-24-17-21(26)7-8-23(24)25(30)29-12-3-2-4-13-29/h5-8,11,17-19,22H,2-4,9-10,12-16H2,1H3
• InChIKey: JMDGCTDXJJJXIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}propyl)pyridine
• IUPAC Traditional name: 3-(2-{4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}propyl)pyridine
• Synonyms: 3-(2-{4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-piperidinyl}propyl)pyridine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8702426
• LogD (pH = 7.4): 2.6227868
• Log P: 3.8068209
• Molar Refractivity: 125.4204 cm^3
• Polarizability: 48.335342 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.74
• LOG S: -4.3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6