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

• ChemBase编号: 438469
• 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)c1cnccc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C20H29N7O/c1-16-6-10-25(11-7-16)15-19-22-23-24-27(19)9-3-5-20(28)26-13-18(14-26)17-4-2-8-21-12-17/h2,4,8,12,16,18H,3,5-7,9-11,13-15H2,1H3
• InChIKey: CPNBCAKGVUOMJP-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-3-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-3-yl)azetidin-1-yl]butan-1-one
• 别名: 3-[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): -1.087906
• LogD (pH = 7.4): 0.30638072
• Log P: 0.43261683
• 摩尔折射率: 120.5004 cm^3
• 极化性: 41.154858 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