1-[4-(2-chlorophenoxy)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: 767052
• 分子式: C19H27ClN6O2
• 平均质量: 406.90968
• 单一同位素质量: 406.18840181
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CCC(Oc2c(Cl)cccc2)CC1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCC(CC1)Oc1ccccc1Cl
• InChI: InChI=1S/C19H27ClN6O2/c1-14(2)24(3)12-18-21-22-23-26(18)13-19(27)25-10-8-15(9-11-25)28-17-7-5-4-6-16(17)20/h4-7,14-15H,8-13H2,1-3H3
• InChIKey: VGYAGXDPQYVYLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-chlorophenoxy)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-[4-(2-chlorophenoxy)piperidin-1-yl]-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: N-[(1-{2-[4-(2-chlorophenoxy)-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): 0.46031484
• LogD (pH = 7.4): 1.4619521
• Log P: 1.5153066
• 摩尔折射率: 121.0609 cm^3
• 极化性: 41.698483 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.2
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6