2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 668130
• 分子式: C22H31N7O2
• 平均质量: 425.52724
• 单一同位素质量: 425.25392327
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C22H31N7O2/c30-22(17-29-21(23-24-25-29)16-26-11-13-31-14-12-26)28-9-7-27(8-10-28)20-6-5-18-3-1-2-4-19(18)15-20/h1-4,20H,5-17H2
• InChIKey: JCEWGCARDFHPPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethanone
• 别名: 4-[(1-{2-oxo-2-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]ethyl}-1H-tetrazol-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.5560004
• LogD (pH = 7.4): 0.17307982
• Log P: 0.67164546
• 摩尔折射率: 131.1775 cm^3
• 极化性: 45.23941 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.71
• LOG S: -0.08
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5