1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(pyridin-2-ylmethyl)piperazine

• ChemBase编号: 438946
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C2CC3(OCC2)CCOCC3)CCN(Cc2ncccc2)CC1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H29N3O2/c1-2-7-20-17(3-1)16-21-8-10-22(11-9-21)18-4-12-24-19(15-18)5-13-23-14-6-19/h1-3,7,18H,4-6,8-16H2
• InChIKey: GWHVWIKKXDEJJO-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-2-ylmethyl)piperazine
• IUPAC传统名: 1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(pyridin-2-ylmethyl)piperazine
• 别名: 1-(1,9-dioxaspiro[5.5]undec-4-yl)-4-(pyridin-2-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6866915
• LogD (pH = 7.4): -1.0390539
• Log P: 0.47170255
• 摩尔折射率: 94.8123 cm^3
• 极化性: 37.459682 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: 1.63
• LOG S: 0.01
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 3