1,5-dimethyl-4-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase ID: 849661
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCC(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H28N4O/c1-15-17(12-18(13-20)21(15)2)14-22-10-6-16(7-11-22)19(24)23-8-4-3-5-9-23/h12,16H,3-11,14H2,1-2H3
• InChIKey: VRUVXRYDXZOLCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-4-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1,5-dimethyl-4-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}pyrrole-2-carbonitrile
• Synonyms: 1,5-dimethyl-4-{[4-(1-piperidinylcarbonyl)-1-piperidinyl]methyl}-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.052846
• LogD (pH = 7.4): 0.7096539
• Log P: 1.7577477
• Molar Refractivity: 97.1445 cm^3
• Polarizability: 36.766243 Å^3
• Polar Surface Area: 52.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.76
• LOG S: -3.36
• Polar Surface Area: 52.27 Å^2
• Rotatable Bonds: 3