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

• ChemBase编号: 497168
• 分子式: C21H31N7O2
• 平均质量: 413.51654
• 单一同位素质量: 413.25392327
• SMILES: c1(n(nnn1)CCC(=O)N1CCN(Cc2cc(ccc2)C)CC1)CN1CCOCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H31N7O2/c1-18-3-2-4-19(15-18)16-25-7-9-27(10-8-25)21(29)5-6-28-20(22-23-24-28)17-26-11-13-30-14-12-26/h2-4,15H,5-14,16-17H2,1H3
• InChIKey: YEHFEDQKPWNMKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one
• IUPAC传统名: 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propan-1-one
• 别名: 4-[(1-{3-[4-(3-methylbenzyl)-1-piperazinyl]-3-oxopropyl}-1H-tetrazol-5-yl)methyl]morpholine

理论计算性质

JChem

• 极化性: 44.198875 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.1294588
• LogD (pH = 7.4): 0.38972944
• Log P: 0.5891941
• 摩尔折射率: 128.5823 cm^3

Provided by Chembridge

• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 8
• 质子供体: 0
• Log P: 1.67
• LOG S: 0.39