4-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide

• ChemBase ID: 571370
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1ccncc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)N1CCN(CC1)C)Cc1ccncc1
• InChI: InChI=1S/C18H29N5O/c1-20-9-5-17(6-10-20)23(15-16-3-7-19-8-4-16)18(24)22-13-11-21(2)12-14-22/h3-4,7-8,17H,5-6,9-15H2,1-2H3
• InChIKey: ISDIIVUJSWBYDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
• IUPAC Traditional name: 4-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
• Synonyms: 4-methyl-N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)-1-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.422018
• LogD (pH = 7.4): -1.2662046
• Log P: -0.0884032
• Molar Refractivity: 96.6863 cm^3
• Polarizability: 37.30539 Å^3
• Polar Surface Area: 42.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.96
• LOG S: -1.14
• Polar Surface Area: 42.92 Å^2
• Rotatable Bonds: 3