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

• ChemBase ID: 817132
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(C(=O)C2(CC2)N)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)C1(N)CC1
• InChI: InChI=1S/C20H30N4O2/c1-26-18-7-3-2-6-17(18)23-13-11-22(12-14-23)16-5-4-10-24(15-16)19(25)20(21)8-9-20/h2-3,6-7,16H,4-5,8-15,21H2,1H3
• InChIKey: SSQLQPDKGACPHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8985324
• LogD (pH = 7.4): 0.15342315
• Log P: 1.2514232
• Molar Refractivity: 103.1121 cm^3
• Polarizability: 40.002346 Å^3
• Polar Surface Area: 62.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -2.5
• Polar Surface Area: 62.04 Å^2
• Rotatable Bonds: 4