1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-[4-(propan-2-yl)phenyl]piperidin-3-amine

• ChemBase ID: 822616
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CC(c1ccc(cc1)NC1CCCN(C1)C(=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C23H28N2O3/c1-16(2)17-5-8-19(9-6-17)24-20-4-3-11-25(15-20)23(26)18-7-10-21-22(14-18)28-13-12-27-21/h5-10,14,16,20,24H,3-4,11-13,15H2,1-2H3
• InChIKey: AIIFMBXRONNQSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-[4-(propan-2-yl)phenyl]piperidin-3-amine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-(4-isopropylphenyl)piperidin-3-amine
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-N-(4-isopropylphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6689587
• LogD (pH = 7.4): 3.7680213
• Log P: 3.7694435
• Molar Refractivity: 111.572 cm^3
• Polarizability: 42.125244 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.59
• LOG S: -5.64
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3