2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[3-(pyridin-3-yloxy)propyl]acetamide

• ChemBase编号: 327805
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCCCOc1cnccc1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C18H27N7O2/c1-15-5-9-24(10-6-15)13-17-21-22-23-25(17)14-18(26)20-8-3-11-27-16-4-2-7-19-12-16/h2,4,7,12,15H,3,5-6,8-11,13-14H2,1H3,(H,20,26)
• InChIKey: LBMQHIWPAWEUKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[3-(pyridin-3-yloxy)propyl]acetamide
• IUPAC传统名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-[3-(pyridin-3-yloxy)propyl]acetamide
• 别名: 2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-[3-(3-pyridinyloxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.79497
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1335707
• LogD (pH = 7.4): -0.15653668
• Log P: -0.11428617
• 摩尔折射率: 114.1591 cm^3
• 极化性: 38.905075 Å^3
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.12
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 9