1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]piperazine

• ChemBase ID: 636766
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H30N4O3/c1-18-4-2-6-21(25-18)24(29)28-9-3-5-20(16-28)27-12-10-26(11-13-27)15-19-7-8-22-23(14-19)31-17-30-22/h2,4,6-8,14,20H,3,5,9-13,15-17H2,1H3
• InChIKey: CIBIYTYYIXWFRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]piperazine
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(6-methyl-2-pyridinyl)carbonyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1491237E-4
• LogD (pH = 7.4): 1.724439
• Log P: 2.2498214
• Molar Refractivity: 118.6523 cm^3
• Polarizability: 46.100586 Å^3
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.55
• LOG S: -1.64
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 4