N4-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase ID: 418549
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: C(=O)(N1CCC(C(=O)NC2CN(Cc3cc(OC)ccc3)CCC2)CC1)N(C)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C22H34N4O3/c1-24(2)22(28)26-12-9-18(10-13-26)21(27)23-19-7-5-11-25(16-19)15-17-6-4-8-20(14-17)29-3/h4,6,8,14,18-19H,5,7,9-13,15-16H2,1-3H3,(H,23,27)
• InChIKey: JJXRONPRVVZXMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC Traditional name: N4-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• Synonyms: N~4~-[1-(3-methoxybenzyl)-3-piperidinyl]-N~1~,N~1~-dimethyl-1,4-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.620723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1110477
• LogD (pH = 7.4): 0.59470934
• Log P: 1.0717254
• Molar Refractivity: 114.1363 cm^3
• Polarizability: 44.0927 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -2.94
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4