1-[4-({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)piperidin-1-yl]-2-methylpropan-1-one

• ChemBase编号: 648073
• 分子式: C17H33N3O2
• 平均质量: 311.46282
• 单一同位素质量: 311.25727731
• SMILES: N1(C(=O)C(C)C)CCC(CC1)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC1CCN(CC1)C(=O)C(C)C
• InChI: InChI=1S/C17H33N3O2/c1-14(2)17(22)20-10-6-15(7-11-20)18-8-12-19-9-4-3-5-16(19)13-21/h14-16,18,21H,3-13H2,1-2H3
• InChIKey: OFCBBSGJCFQCAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)piperidin-1-yl]-2-methylpropan-1-one
• IUPAC传统名: 1-[4-({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)piperidin-1-yl]-2-methylpropan-1-one
• 别名: (1-{2-[(1-isobutyrylpiperidin-4-yl)amino]ethyl}piperidin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.112643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6854386
• LogD (pH = 7.4): -2.0624707
• Log P: 0.54301983
• 摩尔折射率: 89.7407 cm^3
• 极化性: 35.46285 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.85
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6