1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 417647
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(n(ccn1)C)CN1CCN(C2CC3(OCC2)CCOCC3)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)C1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C18H30N4O2/c1-20-6-5-19-17(20)15-21-7-9-22(10-8-21)16-2-11-24-18(14-16)3-12-23-13-4-18/h5-6,16H,2-4,7-15H2,1H3
• InChIKey: XORDDVSMOIFGCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-(1,9-dioxaspiro[5.5]undec-4-yl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7836442
• LogD (pH = 7.4): -1.7316177
• Log P: -0.21372443
• 摩尔折射率: 94.6699 cm^3
• 极化性: 36.936825 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -1.14
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 3