1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

• ChemBase编号: 640502
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: n1c(csc1C)CN1CCN(C2CC3(OCC2)CCOCC3)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C18H29N3O2S/c1-15-19-16(14-24-15)13-20-5-7-21(8-6-20)17-2-9-23-18(12-17)3-10-22-11-4-18/h14,17H,2-13H2,1H3
• InChIKey: VRMDHLLSJDEENY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 1-(1,9-dioxaspiro[5.5]undec-4-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6227841
• LogD (pH = 7.4): -0.95024496
• Log P: 0.47123247
• 摩尔折射率: 96.6183 cm^3
• 极化性: 37.903046 Å^3
• 极化表面积: 37.83 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: 2.01
• LOG S: -2.06
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 3