1-methyl-9-(piperidin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 531665
• 分子式: C15H28N4O
• 平均质量: 280.40902
• 单一同位素质量: 280.22631154
• SMILES: C12(C(=O)NCCN1C)CCN(CC2)CC1CNCCC1
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)CC1CCCNC1
• InChI: InChI=1S/C15H28N4O/c1-18-10-7-17-14(20)15(18)4-8-19(9-5-15)12-13-3-2-6-16-11-13/h13,16H,2-12H2,1H3,(H,17,20)
• InChIKey: JHFCQOLDQGRXLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(piperidin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-(piperidin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-(piperidin-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.458386
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -7.0270357
• LogD (pH = 7.4): -4.607203
• Log P: -0.6857698
• 摩尔折射率: 81.1891 cm^3
• 极化性: 31.958336 Å^3
• 极化表面积: 47.61 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: 2
• Log P: -0.15
• LOG S: -2.43
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 2