4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[3-(dimethylamino)propyl]-N-methylpyrimidin-2-amine

• ChemBase ID: 632490
• Molecular Formular: C21H30ClN5
• Molecular Mass: 387.9494
• Monoisotopic Mass: 387.21897367
• SMILES: c1(nc(C2(c3c(Cl)cccc3)CCNCC2)ccn1)N(CCCN(C)C)C
• Canonical SMILES: CN(CCCN(c1nccc(n1)C1(CCNCC1)c1ccccc1Cl)C)C
• InChI: InChI=1S/C21H30ClN5/c1-26(2)15-6-16-27(3)20-24-12-9-19(25-20)21(10-13-23-14-11-21)17-7-4-5-8-18(17)22/h4-5,7-9,12,23H,6,10-11,13-16H2,1-3H3
• InChIKey: YGOPPMGWQALBRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[3-(dimethylamino)propyl]-N-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[3-(dimethylamino)propyl]-N-methylpyrimidin-2-amine
• Synonyms: N-{4-[4-(2-chlorophenyl)-4-piperidinyl]-2-pyrimidinyl}-N,N',N'-trimethyl-1,3-propanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1242197
• LogD (pH = 7.4): -0.95345354
• Log P: 3.4439807
• Molar Refractivity: 124.8997 cm^3
• Polarizability: 43.637695 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.58
• LOG S: -4.08
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 7