4-[4-(2-chlorophenyl)piperidin-4-yl]-2-cyclopropylpyrimidine

• ChemBase ID: 425402
• Molecular Formular: C18H20ClN3
• Molecular Mass: 313.8245
• Monoisotopic Mass: 313.13457534
• SMILES: n1c(C2CC2)nccc1C1(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)C1CC1
• InChI: InChI=1S/C18H20ClN3/c19-15-4-2-1-3-14(15)18(8-11-20-12-9-18)16-7-10-21-17(22-16)13-5-6-13/h1-4,7,10,13,20H,5-6,8-9,11-12H2
• InChIKey: IWQFWQKMQXFWNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4699855
• LogD (pH = 7.4): 1.3767701
• Log P: 3.798127
• Molar Refractivity: 99.6642 cm^3
• Polarizability: 34.63841 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -2.58
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3