2-(methylamino)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 571937
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CNC)CC2)CCC1)N1CCCC1
• Canonical SMILES: CNCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H32N4O2/c1-19-13-17(23)20-11-6-16(7-12-20)22-10-4-5-15(14-22)18(24)21-8-2-3-9-21/h15-16,19H,2-14H2,1H3
• InChIKey: UHMIKZPJVMEJIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(methylamino)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: N-methyl-2-oxo-2-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -7.130449
• LogD (pH = 7.4): -4.2846937
• Log P: -0.77245444
• 摩尔折射率: 95.2292 cm^3
• 极化性: 37.170055 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.22
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4