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

• ChemBase编号: 323268
• 分子式: C22H30N6O3
• 平均质量: 426.512
• 单一同位素质量: 426.23793885
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cn1nnnc1CN1CCOCC1)CCc1ccccc1
• InChI: InChI=1S/C22H30N6O3/c29-20(9-8-18-5-2-1-3-6-18)19-7-4-10-27(15-19)22(30)17-28-21(23-24-25-28)16-26-11-13-31-14-12-26/h1-3,5-6,19H,4,7-17H2
• InChIKey: SDFHPHLNCHDPPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.700058
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1016954
• LogD (pH = 7.4): 1.1046813
• Log P: 1.1047194
• 摩尔折射率: 129.2809 cm^3
• 极化性: 44.682266 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.11
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 8