N-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4-[(cyclopropylmethyl)amino]piperidin-1-yl}benzamide

• ChemBase ID: 319672
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(NCC2CC2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCC1CC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H29N3O3/c28-24(26-15-18-3-8-22-23(13-18)30-16-29-22)19-4-6-21(7-5-19)27-11-9-20(10-12-27)25-14-17-1-2-17/h3-8,13,17,20,25H,1-2,9-12,14-16H2,(H,26,28)
• InChIKey: HUEDGAWDWHAIAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4-[(cyclopropylmethyl)amino]piperidin-1-yl}benzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4-[(cyclopropylmethyl)amino]piperidin-1-yl}benzamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-4-{4-[(cyclopropylmethyl)amino]-1-piperidinyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.680737
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.30872333
• LogD (pH = 7.4): 0.012166765
• Log P: 2.927648
• Molar Refractivity: 116.9396 cm^3
• Polarizability: 44.83655 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.08
• LOG S: -4.93
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7