1-{4-[hydroxy(thiophen-2-yl)methyl]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: 839994
• 分子式: C18H28N6O2S
• 平均质量: 392.51892
• 单一同位素质量: 392.19944517
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C18H28N6O2S/c1-13(2)22(3)11-16-19-20-21-24(16)12-17(25)23-8-6-14(7-9-23)18(26)15-5-4-10-27-15/h4-5,10,13-14,18,26H,6-9,11-12H2,1-3H3
• InChIKey: ZCUBNKMSBJCRQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[hydroxy(thiophen-2-yl)methyl]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-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: {1-[(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetyl]piperidin-4-yl}(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816728
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32015914
• LogD (pH = 7.4): 0.6814779
• Log P: 0.73483264
• 摩尔折射率: 117.9869 cm^3
• 极化性: 40.257164 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.92
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 7