1-(4-benzylpiperazin-1-yl)-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one

• ChemBase ID: 549866
• Molecular Formular: C20H29N7O2
• Molecular Mass: 399.48996
• Monoisotopic Mass: 399.2382732
• SMILES: c1(n(nnn1)CCC(=O)N1CCN(Cc2ccccc2)CC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H29N7O2/c28-20(26-10-8-24(9-11-26)16-18-4-2-1-3-5-18)6-7-27-19(21-22-23-27)17-25-12-14-29-15-13-25/h1-5H,6-17H2
• InChIKey: BVXXMNSYMKXMNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propan-1-one
• Synonyms: 4-({1-[3-(4-benzyl-1-piperazinyl)-3-oxopropyl]-1H-tetrazol-5-yl}methyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.5886881
• LogD (pH = 7.4): -0.10388326
• Log P: 0.07577273
• Molar Refractivity: 123.5411 cm^3
• Polarizability: 42.437374 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.18
• LOG S: 0.95
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 7