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

• ChemBase编号: 694375
• 分子式: C19H25FN6O3
• 平均质量: 404.4386032
• 单一同位素质量: 404.19721691
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)C(=O)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H25FN6O3/c20-15-1-3-16(4-2-15)29-17-5-7-25(8-6-17)19(27)14-26-18(21-22-23-26)13-24-9-11-28-12-10-24/h1-4,17H,5-14H2
• InChIKey: YEFVRTLQPXCSEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 4-[(1-{2-[4-(4-fluorophenoxy)-1-piperidinyl]-2-oxoethyl}-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): 0.04713195
• LogD (pH = 7.4): 0.06188902
• Log P: 0.062080447
• 摩尔折射率: 116.3796 cm^3
• 极化性: 39.51165 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.63
• LOG S: -0.76
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 6