1-{1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]ethyl}-4-methylpiperazine

• ChemBase ID: 708803
• Molecular Formular: C16H29N5
• Molecular Mass: 291.43496
• Monoisotopic Mass: 291.24229595
• SMILES: N1(C(C2CCN(Cc3ncc[nH]3)CC2)C)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1ncc[nH]1)C
• InChI: InChI=1S/C16H29N5/c1-14(21-11-9-19(2)10-12-21)15-3-7-20(8-4-15)13-16-17-5-6-18-16/h5-6,14-15H,3-4,7-13H2,1-2H3,(H,17,18)
• InChIKey: YKVXXBRCHRPUHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• IUPAC Traditional name: 1-{1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• Synonyms: 1-{1-[1-(1H-imidazol-2-ylmethyl)-4-piperidinyl]ethyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.61889
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.13095
• LogD (pH = 7.4): -1.6846781
• Log P: 0.6204405
• Molar Refractivity: 87.6205 cm^3
• Polarizability: 34.21215 Å^3
• Polar Surface Area: 38.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.16
• LOG S: -0.45
• Polar Surface Area: 38.4 Å^2
• Rotatable Bonds: 4