3-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 460861
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C1NC2(C(=O)N1CCN1CCC(CC1)c1ccccc1)CCNCC2
• InChI: InChI=1S/C20H28N4O2/c25-18-20(8-10-21-11-9-20)22-19(26)24(18)15-14-23-12-6-17(7-13-23)16-4-2-1-3-5-16/h1-5,17,21H,6-15H2,(H,22,26)
• InChIKey: FHNWJNKZANRICP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(4-phenyl-1-piperidinyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.677022
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.040792
• LogD (pH = 7.4): -2.5747418
• Log P: 0.7922109
• 摩尔折射率: 100.9437 cm^3
• 极化性: 39.317215 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.39
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4