1-[4-(2-methoxyphenoxy)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: 742646
• 分子式: C20H30N6O3
• 平均质量: 402.4906
• 单一同位素质量: 402.23793885
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)Cn1nnnc1CN(C(C)C)C
• InChI: InChI=1S/C20H30N6O3/c1-15(2)24(3)13-19-21-22-23-26(19)14-20(27)25-11-9-16(10-12-25)29-18-8-6-5-7-17(18)28-4/h5-8,15-16H,9-14H2,1-4H3
• InChIKey: DCWRNSKPQULKDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.3014011
• LogD (pH = 7.4): 0.70023614
• Log P: 0.7535907
• 摩尔折射率: 122.7193 cm^3
• 极化性: 42.316086 Å^3
• 极化表面积: 85.61 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 8
• 质子供体: 0
• Log P: 1.01
• LOG S: -1.17
• 极化表面积: 85.61 Å^2