1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}cyclopropan-1-amine

• ChemBase ID: 363194
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: N1(C(=O)C2(CC2)N)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(C1(N)CC1)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H30N4O/c1-16-5-2-3-7-18(16)23-13-11-22(12-14-23)17-6-4-10-24(15-17)19(25)20(21)8-9-20/h2-3,5,7,17H,4,6,8-15,21H2,1H3
• InChIKey: RDTZDNXXPPDJOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}cyclopropan-1-amine
• IUPAC Traditional name: 1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}cyclopropan-1-amine
• Synonyms: 1-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)cyclopropanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.76
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 1.24

JChem

• Molar Refractivity: 101.6901 cm^3
• Polarizability: 39.252556 Å^3
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4715295
• LogD (pH = 7.4): 0.7207224
• Log P: 1.9225159