1-[3-(2-fluorophenoxymethyl)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: 752747
• 分子式: C20H29FN6O2
• 平均质量: 404.4816632
• 单一同位素质量: 404.23360242
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CC(COc2c(F)cccc2)CCC1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCCC(C1)COc1ccccc1F
• InChI: InChI=1S/C20H29FN6O2/c1-15(2)25(3)12-19-22-23-24-27(19)13-20(28)26-10-6-7-16(11-26)14-29-18-9-5-4-8-17(18)21/h4-5,8-9,15-16H,6-7,10-14H2,1-3H3
• InChIKey: AZKUCQFFJVRQLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenoxymethyl)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-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: N-{[1-(2-{3-[(2-fluorophenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-1H-tetrazol-5-yl]methyl}-N-methyl-2-propanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.50112957
• LogD (pH = 7.4): 1.5027668
• Log P: 1.5561213
• 摩尔折射率: 121.1917 cm^3
• 极化性: 41.321453 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.16
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7