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

• ChemBase编号: 852222
• 分子式: C19H33N7O
• 平均质量: 375.51162
• 单一同位素质量: 375.27465871
• SMILES: c1(n(nnn1)CCCC(=O)N1CC2N(CC1)CCC2)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C19H33N7O/c1-16-6-10-23(11-7-16)15-18-20-21-22-26(18)9-3-5-19(27)25-13-12-24-8-2-4-17(24)14-25/h16-17H,2-15H2,1H3
• InChIKey: OXPQZEDIPNPWJQ-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-{octahydropyrrolo[1,2-a]piperazin-2-yl}butan-1-one
• IUPAC传统名: 1-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butan-1-one
• 别名: 2-(4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanoyl)octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.0771236
• LogD (pH = 7.4): -1.0996749
• Log P: 0.46141103
• 摩尔折射率: 118.5108 cm^3
• 极化性: 40.627815 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.61
• LOG S: -0.41
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6