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

• ChemBase编号: 425783
• 分子式: C23H34N6O
• 平均质量: 410.55566
• 单一同位素质量: 410.27940974
• SMILES: c1(n(nnn1)CCCC(=O)N1CCC(CC1)c1ccccc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C23H34N6O/c1-19-9-14-27(15-10-19)18-22-24-25-26-29(22)13-5-8-23(30)28-16-11-21(12-17-28)20-6-3-2-4-7-20/h2-4,6-7,19,21H,5,8-18H2,1H3
• InChIKey: AJXRAEWGXVHCBL-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-(4-phenylpiperidin-1-yl)butan-1-one
• IUPAC传统名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-1-(4-phenylpiperidin-1-yl)butan-1-one
• 别名: 4-methyl-1-({1-[4-oxo-4-(4-phenyl-1-piperidinyl)butyl]-1H-tetrazol-5-yl}methyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9840158
• LogD (pH = 7.4): 2.2948842
• Log P: 2.4199162
• 摩尔折射率: 132.0351 cm^3
• 极化性: 45.726242 Å^3
• 极化表面积: 67.15 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: 3.02
• LOG S: -3.52
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7