1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 725131
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)N1CCCC(C1)O)Cc1cccnc1
• InChI: InChI=1S/C19H30N4O2/c1-21(13-16-4-2-8-20-12-16)15-19(25)22-10-6-17(7-11-22)23-9-3-5-18(24)14-23/h2,4,8,12,17-18,24H,3,5-7,9-11,13-15H2,1H3
• InChIKey: GVJOOAGBQLLOAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: 1'-[N-methyl-N-(3-pyridinylmethyl)glycyl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.88596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.9199
• LogD (pH = 7.4): -2.2448559
• Log P: -0.38236836
• 摩尔折射率: 99.0986 cm^3
• 极化性: 38.631207 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: 0.46
• LOG S: -0.82
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5