3-methyl-1-(1-{2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperidin-3-yl)butan-1-one

• ChemBase编号: 702431
• 分子式: C18H30N6O3
• 平均质量: 378.4692
• 单一同位素质量: 378.23793885
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)Cn1nnnc1CN1CCOCC1)C
• InChI: InChI=1S/C18H30N6O3/c1-14(2)10-16(25)15-4-3-5-23(11-15)18(26)13-24-17(19-20-21-24)12-22-6-8-27-9-7-22/h14-15H,3-13H2,1-2H3
• InChIKey: LSYMYQZHHOIOLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(1-{2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperidin-3-yl)butan-1-one
• IUPAC传统名: 3-methyl-1-(1-{2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetyl}piperidin-3-yl)butan-1-one
• 别名: 3-methyl-1-(1-{[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetyl}-3-piperidinyl)-1-butanone

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.2549105
• LogD (pH = 7.4): 0.25789633
• Log P: 0.25793454
• 摩尔折射率: 113.7345 cm^3
• 极化性: 38.807945 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.79
• LOG S: 0.12
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6