N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(4-propyl-1,4-diazepan-1-yl)pyridine-3-carboxamide

• ChemBase ID: 685091
• Molecular Formular: C22H37N5O
• Molecular Mass: 387.56208
• Monoisotopic Mass: 387.29981083
• SMILES: N1(c2ncc(C(=O)NCCC3N(C)CCCC3)cc2)CCN(CCC1)CCC
• Canonical SMILES: CCCN1CCCN(CC1)c1ccc(cn1)C(=O)NCCC1CCCCN1C
• InChI: InChI=1S/C22H37N5O/c1-3-12-26-14-6-15-27(17-16-26)21-9-8-19(18-24-21)22(28)23-11-10-20-7-4-5-13-25(20)2/h8-9,18,20H,3-7,10-17H2,1-2H3,(H,23,28)
• InChIKey: SOQMIBLMTFINEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(4-propyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(4-propyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
• Synonyms: N-[2-(1-methyl-2-piperidinyl)ethyl]-6-(4-propyl-1,4-diazepan-1-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6129265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.1825895
• LogD (pH = 7.4): -1.0901062
• Log P: 2.3075383
• Molar Refractivity: 117.5031 cm^3
• Polarizability: 44.464417 Å^3
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.32
• LOG S: -3.73
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 5