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

• ChemBase编号: 545555
• 分子式: C20H27FN6O2
• 平均质量: 402.4657832
• 单一同位素质量: 402.21795235
• SMILES: c1(n(nnn1)CCC(=O)N1C(c2ccc(cc2)F)CCCC1)CN1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H27FN6O2/c21-17-6-4-16(5-7-17)18-3-1-2-9-26(18)20(28)8-10-27-19(22-23-24-27)15-25-11-13-29-14-12-25/h4-7,18H,1-3,8-15H2
• InChIKey: IIEYUAWFPHWAPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2298455
• LogD (pH = 7.4): 1.2807984
• Log P: 1.2814883
• 摩尔折射率: 119.5196 cm^3
• 极化性: 40.61708 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.94
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6