N-(2H-1,3-benzodioxol-5-yl)-1-[4-(piperidin-1-yl)benzoyl]piperidin-3-amine

• ChemBase ID: 345605
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCCC1)N1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H29N3O3/c28-24(18-6-9-21(10-7-18)26-12-2-1-3-13-26)27-14-4-5-20(16-27)25-19-8-11-22-23(15-19)30-17-29-22/h6-11,15,20,25H,1-5,12-14,16-17H2
• InChIKey: MLWPPHBYRWMCEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-[4-(piperidin-1-yl)benzoyl]piperidin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1-[4-(piperidin-1-yl)benzoyl]piperidin-3-amine
• Synonyms: N-1,3-benzodioxol-5-yl-1-[4-(1-piperidinyl)benzoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Polarizability: 44.454826 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4454906
• LogD (pH = 7.4): 3.590805
• Log P: 3.5929453
• Molar Refractivity: 118.7613 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 4.37
• LOG S: -5.1