3-{[1-(2-phenylethyl)piperidin-3-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 425589
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C1NC2(C(=O)N1CC1CCCN(C1)CCc1ccccc1)CCNCC2
• InChI: InChI=1S/C21H30N4O2/c26-19-21(9-11-22-12-10-21)23-20(27)25(19)16-18-7-4-13-24(15-18)14-8-17-5-2-1-3-6-17/h1-3,5-6,18,22H,4,7-16H2,(H,23,27)
• InChIKey: ZGAUHORDANNWAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-phenylethyl)piperidin-3-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-{[1-(2-phenylethyl)piperidin-3-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-{[1-(2-phenylethyl)-3-piperidinyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• LogD (pH = 5.5): -5.2549424
• LogD (pH = 7.4): -2.9860258
• Log P: 1.0506101
• 摩尔折射率: 105.6769 cm^3
• 极化性: 41.158573 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.727183
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: 2.14
• LOG S: -3.73
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2