[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase ID: 496535
• Molecular Formular: C24H35ClN2O3
• Molecular Mass: 434.9993
• Monoisotopic Mass: 434.23362067
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Clc1cc2OCOc2cc1CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H35ClN2O3/c25-22-13-24-23(29-17-30-24)12-19(22)15-26(16-21-6-3-11-28-21)14-18-7-9-27(10-8-18)20-4-1-2-5-20/h12-13,18,20-21H,1-11,14-17H2
• InChIKey: GEIOXSOUFFZXNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC Traditional name: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine
• Synonyms: 1-(6-chloro-1,3-benzodioxol-5-yl)-N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(tetrahydro-2-furanylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3386558
• LogD (pH = 7.4): 1.1324096
• Log P: 4.4026184
• Molar Refractivity: 120.1094 cm^3
• Polarizability: 47.52161 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.89
• LOG S: -2.56
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 7