({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[3-(1H-pyrazol-1-yl)propyl]amine

• ChemBase ID: 678678
• Molecular Formular: C21H31ClN4
• Molecular Mass: 374.95064
• Monoisotopic Mass: 374.22372469
• SMILES: n1n(ccc1)CCCN(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: CN(CC1CCCN(C1)CCc1ccc(cc1)Cl)CCCn1cccn1
• InChI: InChI=1S/C21H31ClN4/c1-24(12-4-15-26-14-3-11-23-26)17-20-5-2-13-25(18-20)16-10-19-6-8-21(22)9-7-19/h3,6-9,11,14,20H,2,4-5,10,12-13,15-18H2,1H3
• InChIKey: RJUCHCSNQMJAKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[3-(1H-pyrazol-1-yl)propyl]amine
• IUPAC Traditional name: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[3-(pyrazol-1-yl)propyl]amine
• Synonyms: ({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)methyl[3-(1H-pyrazol-1-yl)propyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1428764
• LogD (pH = 7.4): 0.1490204
• Log P: 3.6258528
• Molar Refractivity: 122.1886 cm^3
• Polarizability: 42.86118 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.04
• LOG S: -3.81
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 9