1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase ID: 660750
• Molecular Formular: C19H26ClN7O2
• Molecular Mass: 419.90844
• Monoisotopic Mass: 419.18365079
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)C(=O)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H26ClN7O2/c20-17-3-1-2-16(12-17)13-24-4-6-26(7-5-24)19(28)15-27-18(21-22-23-27)14-25-8-10-29-11-9-25/h1-3,12H,4-11,13-15H2
• InChIKey: SIRNIVSIDIBOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• Synonyms: 4-[(1-{2-[4-(3-chlorobenzyl)-1-piperazinyl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.26524585
• LogD (pH = 7.4): 0.4216006
• Log P: 0.44280466
• Molar Refractivity: 123.6465 cm^3
• Polarizability: 42.502563 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.81
• LOG S: 0.53
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6