N,N-dimethyl-5-({4-[2-(morpholin-4-yl)ethyl]piperazin-1-yl}methyl)pyridin-2-amine

• ChemBase ID: 532964
• Molecular Formular: C18H31N5O
• Molecular Mass: 333.47164
• Monoisotopic Mass: 333.25286064
• SMILES: n1c(N(C)C)ccc(CN2CCN(CCN3CCOCC3)CC2)c1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCN(CC1)CCN1CCOCC1)C
• InChI: InChI=1S/C18H31N5O/c1-20(2)18-4-3-17(15-19-18)16-23-9-7-21(8-10-23)5-6-22-11-13-24-14-12-22/h3-4,15H,5-14,16H2,1-2H3
• InChIKey: UTWNYWOECTUFSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-({4-[2-(morpholin-4-yl)ethyl]piperazin-1-yl}methyl)pyridin-2-amine
• IUPAC Traditional name: N,N-dimethyl-5-({4-[2-(morpholin-4-yl)ethyl]piperazin-1-yl}methyl)pyridin-2-amine
• Synonyms: N,N-dimethyl-5-{[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.418541
• LogD (pH = 7.4): 0.10784381
• Log P: 1.0467352
• Molar Refractivity: 100.3296 cm^3
• Polarizability: 38.322796 Å^3
• Polar Surface Area: 35.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.13
• LOG S: -0.51
• Polar Surface Area: 35.08 Å^2
• Rotatable Bonds: 6