(3S,4R)-1-methyl-3-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}piperidin-4-ol

• ChemBase编号: 615164
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: [C@@H]1(CN2CCN(c3ncccc3C)CC2)CN(CC[C@H]1O)C
• Canonical SMILES: CN1CC[C@H]([C@@H](C1)CN1CCN(CC1)c1ncccc1C)O
• InChI: InChI=1S/C17H28N4O/c1-14-4-3-6-18-17(14)21-10-8-20(9-11-21)13-15-12-19(2)7-5-16(15)22/h3-4,6,15-16,22H,5,7-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: DFCPZZRUROYXGK-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-methyl-3-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}piperidin-4-ol
• IUPAC传统名: (3S,4R)-1-methyl-3-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}piperidin-4-ol
• 别名: (3S*,4R*)-1-methyl-3-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.82946
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5197718
• LogD (pH = 7.4): -0.54060686
• Log P: 1.149146
• 摩尔折射率: 91.1699 cm^3
• 极化性: 34.807278 Å^3
• 极化表面积: 42.84 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: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -1.71
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 3