1-(2-phenoxyethyl)-4-(piperidin-3-ylmethyl)piperazine

• ChemBase ID: 337669
• Molecular Formular: C18H29N3O
• Molecular Mass: 303.44236
• Monoisotopic Mass: 303.23106256
• SMILES: N1(CC2CNCCC2)CCN(CC1)CCOc1ccccc1
• Canonical SMILES: C1CCC(CN1)CN1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C18H29N3O/c1-2-6-18(7-3-1)22-14-13-20-9-11-21(12-10-20)16-17-5-4-8-19-15-17/h1-3,6-7,17,19H,4-5,8-16H2
• InChIKey: IEONDODAQSJVHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenoxyethyl)-4-(piperidin-3-ylmethyl)piperazine
• IUPAC Traditional name: 1-(2-phenoxyethyl)-4-(piperidin-3-ylmethyl)piperazine
• Synonyms: 1-(2-phenoxyethyl)-4-(3-piperidinylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6855545
• LogD (pH = 7.4): -1.5427445
• Log P: 1.8272543
• Molar Refractivity: 91.466 cm^3
• Polarizability: 36.252296 Å^3
• Polar Surface Area: 27.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -1.81
• Polar Surface Area: 27.74 Å^2
• Rotatable Bonds: 6