(3S,4S)-1-(4-cyclopentylpyrimidin-2-yl)-4-[(dimethylamino)methyl]piperidin-3-ol

• ChemBase编号: 789751
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(N2C[C@H]([C@H](CN(C)C)CC2)O)nc(C2CCCC2)ccn1
• Canonical SMILES: CN(C[C@@H]1CCN(C[C@H]1O)c1nccc(n1)C1CCCC1)C
• InChI: InChI=1S/C17H28N4O/c1-20(2)11-14-8-10-21(12-16(14)22)17-18-9-7-15(19-17)13-5-3-4-6-13/h7,9,13-14,16,22H,3-6,8,10-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: JEVYFGDPMVGADW-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(4-cyclopentylpyrimidin-2-yl)-4-[(dimethylamino)methyl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(4-cyclopentylpyrimidin-2-yl)-4-[(dimethylamino)methyl]piperidin-3-ol
• 别名: (3S*,4S*)-1-(4-cyclopentylpyrimidin-2-yl)-4-[(dimethylamino)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.518251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2759237
• LogD (pH = 7.4): 0.09096816
• Log P: 2.090929
• 摩尔折射率: 89.8214 cm^3
• 极化性: 34.22667 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 2.36
• LOG S: -2.43
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4