1-[3-(2,4-dimethoxybenzoyl)piperidine-1-carbonyl]cyclopropan-1-amine

• ChemBase ID: 736018
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: N1(C(=O)C2(CC2)N)CC(C(=O)c2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)C(=O)C1(N)CC1
• InChI: InChI=1S/C18H24N2O4/c1-23-13-5-6-14(15(10-13)24-2)16(21)12-4-3-9-20(11-12)17(22)18(19)7-8-18/h5-6,10,12H,3-4,7-9,11,19H2,1-2H3
• InChIKey: WXGFTTOINZIQLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2,4-dimethoxybenzoyl)piperidine-1-carbonyl]cyclopropan-1-amine
• IUPAC Traditional name: 1-[3-(2,4-dimethoxybenzoyl)piperidine-1-carbonyl]cyclopropan-1-amine
• Synonyms: {1-[(1-aminocyclopropyl)carbonyl]piperidin-3-yl}(2,4-dimethoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.107613
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5867759
• LogD (pH = 7.4): 0.10378276
• Log P: 0.85456026
• Molar Refractivity: 89.8414 cm^3
• Polarizability: 35.127636 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.93
• LOG S: -2.42
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 5