1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(pyridin-4-yl)piperazine

• ChemBase编号: 856102
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C2CC3(OCC2)CCOCC3)CCN(c2ccncc2)CC1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C18H27N3O2/c1-6-19-7-2-16(1)20-8-10-21(11-9-20)17-3-12-23-18(15-17)4-13-22-14-5-18/h1-2,6-7,17H,3-5,8-15H2
• InChIKey: MEQMITFRZAGCHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.14417
• LogD (pH = 7.4): -1.253908
• Log P: 0.55687773
• 摩尔折射率: 91.2204 cm^3
• 极化性: 35.229565 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -1.85
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 2