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

• ChemBase编号: 752171
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: CN(Cc1ccccn1)CC(=O)N1CCC(CC1)N1CCCC(C1)O
• InChI: InChI=1S/C19H30N4O2/c1-21(13-16-5-2-3-9-20-16)15-19(25)22-11-7-17(8-12-22)23-10-4-6-18(24)14-23/h2-3,5,9,17-18,24H,4,6-8,10-15H2,1H3
• InChIKey: ZFIBMEOALXJBPH-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-2-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
• 别名: 1'-[N-methyl-N-(2-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): -4.129401
• LogD (pH = 7.4): -2.0920527
• Log P: -0.30089647
• 摩尔折射率: 98.5764 cm^3
• 极化性: 38.632046 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