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

• ChemBase ID: 693391
• Molecular Formular: C20H19ClN4
• Molecular Mass: 350.84466
• Monoisotopic Mass: 350.12982431
• SMILES: n1c(nccc1C1(c2c(Cl)cccc2)CCNCC1)c1ncccc1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)c1ccccn1
• InChI: InChI=1S/C20H19ClN4/c21-16-6-2-1-5-15(16)20(9-13-22-14-10-20)18-8-12-24-19(25-18)17-7-3-4-11-23-17/h1-8,11-12,22H,9-10,13-14H2
• InChIKey: JKNQFQWQDKYLRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7525496
• LogD (pH = 7.4): 1.667389
• Log P: 4.0796156
• Molar Refractivity: 120.5228 cm^3
• Polarizability: 39.318287 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -3.64
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 3