4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-[3-(pyridin-2-yl)azetidin-1-yl]butan-1-one

• ChemBase编号: 437832
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c1(n(nnn1)CCCC(=O)N1CC(C1)c1ncccc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C20H29N7O/c1-16-7-11-25(12-8-16)15-19-22-23-24-27(19)10-4-6-20(28)26-13-17(14-26)18-5-2-3-9-21-18/h2-3,5,9,16-17H,4,6-8,10-15H2,1H3
• InChIKey: OUWWXVQSWIPJSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-[3-(pyridin-2-yl)azetidin-1-yl]butan-1-one
• IUPAC传统名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-1-[3-(pyridin-2-yl)azetidin-1-yl]butan-1-one
• 别名: 2-[1-(4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}butanoyl)azetidin-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.71407
• LogD (pH = 7.4): 0.6293401
• Log P: 0.75480443
• 摩尔折射率: 119.9703 cm^3
• 极化性: 41.155464 Å^3
• 极化表面积: 80.04 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: 0
• Log P: 0.95
• LOG S: -1.51
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7