4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(phenoxymethyl)pyrimidine

• ChemBase ID: 855028
• Molecular Formular: C22H22ClN3O
• Molecular Mass: 379.88258
• Monoisotopic Mass: 379.14514002
• SMILES: C1(c2nc(ncc2)COc2ccccc2)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)COc1ccccc1
• InChI: InChI=1S/C22H22ClN3O/c23-19-9-5-4-8-18(19)22(11-14-24-15-12-22)20-10-13-25-21(26-20)16-27-17-6-2-1-3-7-17/h1-10,13,24H,11-12,14-16H2
• InChIKey: QKSNLSKLZVRDTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(phenoxymethyl)pyrimidine
• IUPAC Traditional name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(phenoxymethyl)pyrimidine
• Synonyms: 4-[4-(2-chlorophenyl)-4-piperidinyl]-2-(phenoxymethyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2441611
• LogD (pH = 7.4): 2.1599064
• Log P: 4.5710692
• Molar Refractivity: 118.2271 cm^3
• Polarizability: 42.03232 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.71
• LOG S: -4.13
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 5