1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-(3-methylpyridin-4-yl)piperazine

• ChemBase ID: 499912
• Molecular Formular: C18H30N4O
• Molecular Mass: 318.457
• Monoisotopic Mass: 318.2419616
• SMILES: N1(c2c(cncc2)C)CCN(CC2CN(CC2)CCOC)CC1
• Canonical SMILES: COCCN1CCC(C1)CN1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C18H30N4O/c1-16-13-19-5-3-18(16)22-9-7-21(8-10-22)15-17-4-6-20(14-17)11-12-23-2/h3,5,13,17H,4,6-12,14-15H2,1-2H3
• InChIKey: AHXOQKZAPDSPOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-(3-methylpyridin-4-yl)piperazine
• IUPAC Traditional name: 1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-(3-methylpyridin-4-yl)piperazine
• Synonyms: 1-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}-4-(3-methyl-4-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.4720087
• LogD (pH = 7.4): -1.8727617
• Log P: 1.2615776
• Molar Refractivity: 96.0338 cm^3
• Polarizability: 36.719532 Å^3
• Polar Surface Area: 31.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.24
• LOG S: -0.53
• Polar Surface Area: 31.84 Å^2
• Rotatable Bonds: 5