N,N-dimethyl-1-[(1-methylazepan-2-yl)methyl]piperidin-3-amine

• ChemBase ID: 645163
• Molecular Formular: C15H31N3
• Molecular Mass: 253.42674
• Monoisotopic Mass: 253.25179801
• SMILES: N1(CC2N(C)CCCCC2)CC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)CC1CCCCCN1C)C
• InChI: InChI=1S/C15H31N3/c1-16(2)14-9-7-11-18(12-14)13-15-8-5-4-6-10-17(15)3/h14-15H,4-13H2,1-3H3
• InChIKey: QZDASCAGXWXXKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-[(1-methylazepan-2-yl)methyl]piperidin-3-amine
• IUPAC Traditional name: N,N-dimethyl-1-[(1-methylazepan-2-yl)methyl]piperidin-3-amine
• Synonyms: N,N-dimethyl-1-[(1-methyl-2-azepanyl)methyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -4.496039
• LogD (pH = 7.4): -2.1349964
• Log P: 2.047725
• Molar Refractivity: 79.6507 cm^3
• Polarizability: 31.516497 Å^3
• Polar Surface Area: 9.72 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: 2.06
• LOG S: 1.18
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 2