1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 650378
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C19H30N4O2/c1-21(14-16-2-8-20-9-3-16)15-19(25)23-10-4-17(5-11-23)22-12-6-18(24)7-13-22/h2-3,8-9,17-18,24H,4-7,10-15H2,1H3
• InChIKey: WJOBBIAPIFCGEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: 1'-[N-methyl-N-(4-pyridinylmethyl)glycyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.4452972
• LogD (pH = 7.4): -2.6228006
• Log P: -0.8397713
• 摩尔折射率: 99.3194 cm^3
• 极化性: 38.630955 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -1.79
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5