1-[2-(4-fluorophenyl)piperidin-1-yl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 656702
• 分子式: C19H27FN6O
• 平均质量: 374.4556832
• 单一同位素质量: 374.22303773
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C19H27FN6O/c1-14(2)24(3)12-18-21-22-23-26(18)13-19(27)25-11-5-4-6-17(25)15-7-9-16(20)10-8-15/h7-10,14,17H,4-6,11-13H2,1-3H3
• InChIKey: OYEKMHIUVWTAKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)piperidin-1-yl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)piperidin-1-yl]-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: N-[(1-{2-[2-(4-fluorophenyl)-1-piperidinyl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]-N-methyl-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9813675
• LogD (pH = 7.4): 1.9830045
• Log P: 2.036359
• 摩尔折射率: 114.9131 cm^3
• 极化性: 38.77534 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.57
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5